Contents Convenor’s welcome Convenor’s Welcome 1 General Information 2 The Organising Committee welcomes Conference Program 3 you to the inaugural BioPhysChem 2011, Conference Venue and Social Program 13 a joint meeting of the RACI Physical Pre-Conference Computational Chemistry Division and the Australian Chemistry Workshop 14 Society for Biophysics. Plenary Speakers 15 Keynote Speakers 20, 43, 89 This meeting promises to be an exciting Biographies and Abstracts 22 event, bringing together scientists from a Poster Authors 92 range of disciplines to showcase Posters 104 research developments while providing a Conference Sponsors 155 collegial atmosphere for scientific exchange. We have a stimulating CONFERENCE ORGANISING technical program that boasts an array of COMMITTEE highly regarded plenary and keynote speakers, drawn from all across the Dr Adam Trevitt (University of Wollongong) world, supported by a relaxed social A/Prof Jamie Vandenberg (Victor Chang Institute) program. Prof Jeff Reimers (University of Sydney) Dr Haibo Yu (University of Wollongong) A/Prof Tim Schmidt (University of Sydney) A warm thank you must also be extended to our sponsors and exhibitors Prof Michelle Coote (Australian National University) for your support of this important event, Dr Adam Hill (Victor Chang Institute) your commitment to our Associations Dr Ron Clarke (University of Sydney) and the chemistry community is greatly A/Prof Stephen Blanksby (University of appreciated. Wollongong) Dr Meredith Jordan (University of Sydney) We welcome you and look forward to your participation in BioPhysChem 2011. CONFERENCE MANAGERS Leishman Associates Dr Adam Trevitt Conference Chair School of Chemistry, University of Wollongong 113 Harrington Street Hobart TAS 7000 Phone: 03 6234 7844 Fax: 03 6234 5958 Email: [email protected] Web: www.leishman-associates.com.au 1 General Information

General Information MOBILE PHONES As a courtesy to other delegates, please ensure that all mobile phones are turned off or in a silent REGISTRATION DESK mode during all sessions and social functions.

The Registration Desk will be located in the foyer SPEAKERS of the McKinnon Building and will be open at the following times: Speakers will be asked to bring their presentations with them on a CD or USB stick, then load their Saturday 3 December 10:00am – 5.00pm presentations onto the computer in the Sunday 4 December 8:00am – 5.30pm corresponding theatre. This must be done AT Monday 5 December 8:00am – 5:30pm LEAST by the break prior to your presenting time Tuesday 6 December 8:00am – 5:00pm – this may mean the day before your presentation. There will be dedicated speakers assistants to ACCOMMODATION provide help uploading your file. All speakers are If you have any queries relating to your responsible for ensuring their presentation is accommodation booking, first please see the staff uploaded and ready for their session. at your hotel. Your credit card details have been Please see the staff at the Registration Desk for passed onto the hotel to secure your booking. If further information. you have arrived 24 hours later than your indicated arrival day you may find that you have been charge SPECIAL DIETS one nights accommodation. All catering venues have been advised of any CONFERENCE NAME BADGES special diet preferences you have indicated on your registration form. Please identify yourself to All delegates and exhibitors will be provided with a venue staff as they come to serve you and they will name badge, please wear your name badge at all be pleased to provide you with all pre-ordered times as it will be your entry into all Sessions and food. For day catering, there may be a specific all Social Functions. area where special food is brought out, please DISCLAIMER check with catering or Conference staff. The BioPhysChem 2011 Conference reserves the WEBSITE right to amend or alter any advertised details Updated Conference information can be found at relating to dates, program and speakers if www.biophyschem2011.net.net.au necessary, without notice, as a result of circumstances beyond their control. All attempts have been made to keep any changes to an absolute minimum.

ENTRY TO SOCIAL EVENTS Entry to social events will not require a ticket, attendees and additional guests will appear on a guest list.

2 Program Friday 2 and Saturday 3 December 2011

Friday 2 December 2011 – Pre Conference Workshop 9:00am – 12:00pm Pre Conference Computational Chemistry Workshop Hyperion Computer Lab - Building 17, Room 105 12:00pm – 12:45pm Lunch 12:45pm – 5:00pm Pre Conference Computational Chemistry Workshop Continues

Saturday 3 December 2011 10:00am Registration Desk Opens McKinnon Building Foyer 9:00am – 1:00pm Pre Conference Computational Chemistry Workshop Hyperion Computer Lab - Building 17, Room 105 12:00pm – 1:15pm Lunch (workshop delegates only) 1:15pm – 1:30pm Official Conference Opening Remarks Main Theatre Plenary Session Medalist Lectures Main Theatre 1:30pm – 2:15pm 2010 RACI Physical Chemistry Medallist Chair: Jeffrey Reimers K.1 Adventures In Free Radical Chemistry: A Computational Approach Professor Leo Radom, University of Sydney 2:15pm – 3:00pm 2011 Bob Robertson Medal (ASB) Chair: Jamie Vandenberg K.2 2011 Medal Recipient 3:00pm – 3:45pm 2011 RACI Physical Chemistry Medallist Chair: Adam Trevitt K.3 A Life in Physical Chemistry: From Fundamentals to Applications Professor Keith King, University of Adelaide 4:30pm – 6:30pm W e l c o m e M i x e r M c K i n n o n B u i l d i n g F o y e r

3 Program Sunday 4 December 2011

Sunday 4 December 2011 8:00am Registration Desk Open McKinnon Building Foyer 9:00am – 9:50am Plenary Session Main Theatre GFP: Lighting Up Life Professor Martin Chalfie, University of Columbia 9:50am – 10:30am Morning Refreshments McKinnon Building Foyer 10:30am – 12:00pm Concurrent Session 1 Theatre 2 Chair: Adam Trevitt Main Theatre Chair: Boris Martiniac 10:30am – 10:45am 10:30am – 10:45am 1.1.1 Density Functional Theory Studies 1.2.1 Spatial and spectral super- of High-Oxidation State Palladium resolution – Optical imaging of Systems nanoscopic signalling domains in 4D Professor Brian Yates, University of Dr David Baddeley, University of Auckland Tasmania 10:45am – 11:00am 10:45am – 11:00am 1.1.2 Interpolating Molecular Potential 1.2.2 BRET based monitoring of ligand Energy and Property Surfaces binding in the ODR-10 odorant Dr Meredith Jordan, University of Sydney responsive G-protein coupled receptor from Caenorhabditis elegans Dr Helen Dacres, Food Futures Flagship @ CSIRO Ecosystem Sciences 11:00am – 11:15am 11:00am – 11:15am 1.1.3 The Relationship Between 1.2.3 Photostable Fluorescent Intrinsic Bond Energy and Intrinsic Nanodiamond Material: Labels for Radical Stability: Can This be Used to Biomolecules & FRET Test the Untestable? Jana Say, Macquarie University Professor Michelle Coote, Australian National University 11:15am – 11:30am 11:15am – 11:30am 1.1.4 Molecular Oxygen as Energy 1.2.4 BODIPY phosphatidylinositol Mediator for Photochemical probes incorporation into the Upconversion of Near-Infrared Light membrane of giant unilamellar vesicles Dr Burkhard Fückel, The University of grown in carbohydrate and Sydney physiological buffer solutions Dr Pierre Moens, University of New England 11:30am – 11:45am 11:30am – 11:45am 1.1.5 Time Resolved Fluorescence 1.2.5 Monitoring the B to A Imaging of Conjugated Polymer Thin conformation transition of DNA in Films functional cells using Fourier Dr Xiao-Tao Hao, The University of transform infrared spectroscopy Melbourne Donna Whelan, Monash University 11:45am – 12:00pm 11:45am – 12:00pm 1.1.6 Quantifying cooperative 1.2.6 The Structure of Mixed intermolecular interactions for Lipopolysaccharide/Porin Monolayers improved carbon dioxide capture at the Air-Liquid||Interface materials Dr Anton Le Brun, Australian Nuclear Dr Joseph Lane, The University of Waikato Science And Technology Organisation 12:00pm – 1:15pm Lunch McKinnon Building Foyer 4 Program Sunday 4 December 2011

Sunday 4 December 2011 - Continued 1:15pm – 3:00pm Concurrent Session 2 Theatre 2 Chair: Tim Schmidt Main Theatre Chair: Haibo Yu 1:15pm – 1:45pm 1:15pm – 1:30pm 2.1.1 Isomerization and Decomposition 2.2.1 Structure and dynamics of a Chemistry of C7Hn (n = 5,7) Radicals replisomal macromolecular assembly Dr Gabriel Da Silva, The University of Flynn Hill, University of Wollongong Melbourne 1:30pm – 1:45pm 2.2.2 Resolving Single Molecule Fibronectin Interactions with Conducting Polymer Electrodes using Atomic Force Microscopy Dr Michael Higgins, Intelligent Polymer Research Institute 1:45pm – 2:00pm 1:45pm – 2:00pm 2.1.2 Cross-Strand Disulfides - Poised 2.2.3 Engineering new catalytic to Act activities in enzymes through Dr Naomi Haworth, Deakin University modifying the conformational landscape: experimental and theoretical insights Dr Colin Jackson, Australian National University 2:00pm - 2:15pm 2:00pm - 2:15pm 2.1.3 Computational Design of 2.2.4 Towards ab initio refinement of Metal-Based Systems for the protein X-ray crystal structures: Functionalization of Small Molecules interpreting and correlating structural of Synthetic Interest fluctuations Dr Germaine Cavigliasso, Australian Professor Jeffrey Reimers, University of National University Sydney 2:15pm - 2:30pm 2:15pm - 2:30pm 2.1.4 Infrared Spectroscopy: from 2.2.5 Density Functional Theory Conformers to Clouds Calculations of Novel Silicon Dr Evan Robertson, La Trobe University Nanosheets Dr Michelle Spencer, La Trobe University 2:30pm – 2:45pm 2:30pm – 2:45pm 2.1.5 Photodetachment of Small 2.2.6 Stable Solid Supported Dianions: Adventures in Mass and Membranes to probe Membrane- Charge Protein Interactions Associate Professor Stephen Blanksby, Dr Ingo Koeper, Flinders University University of Wollongong 2:45pm – 3:00pm 2:45pm – 3:00pm 2.1.6 Laser-Based Formation and 2.2.7 Directions and Results of OH Properties of Metal Nanoparticles in Attack on Nucleic Acids: a Theoretical Aqueous Solution Study Professor Mark Buntine, Curtin University Ganna Gryn’ova, Australian National University 3:00pm – 3:30pm Afternoon Refreshments McKinnon Building Foyer

5 Program Sunday 4 December 2011

Sunday 4 December 2011 - Continued 3:30pm – 4:20pm Plenary Session Main Theatre Simulating Protein-DNA Switches Chair: Meredith Jordan Professor Tim Clark, The University of Erlangen-Nuremberg 4:20pm – 4:50pm Keynote Session Main Theatre K.4 Using Theory to Reconcile Experiment: The Search for Certainty in an Uncertain World Chair: Meredith Jordan Professor Alan Mark, The University of Queensland 4:50pm – 5:10pm K.5 Towards a Unified Picture of Color and Photisomerization Behavior in Fluorogenic Monomethine Dyes Chair: Meredith Jordan Dr Seth Olsen, The University of Queensland 5:10pm – 5:30pm K.6 The roles of membrane deformations and electrostatics in charged protein-lipid||interactions. Chair: Meredith Jordan Associate Professor Toby Allen, The University of California, Davis 5:30pm – 7:30pm Poster Session 1 McKinnon Building Foyer

6 Program Monday 5 December 2011

Monday 5 December 2011 8:00am Registration Desk Open McKinnon Building Foyer 9:00am – 9:50am Plenary Session Main Theatre Seeking the Physical Basis of Receptor Tyrosine Kinase Signaling Professor Kalina Hristova, John Hopkins University Chair: Frances Separovic 9:50am – 10:30am Morning Refreshments McKinnon Building Foyer 10:30am – 12:00pm Concurrent Session 3 Theatre 2 Chair: Irene Yarovsky Main Theatre Chair: Frances Separovic 10:30am – 10:45am 10:30am – 10:50am 3.1.1 Organic Photovoltaic Materials at 3.2.1 Copper Stabilization of Aβ42 High Spatial and Temporal Resolution Aggregation in Model Membranes Associate Professor Trevor Smith, Dr Marc-Antoine Sani, University of University of Melbourne Melbourne 10:45am – 11:00am 10:50am – 11:10am 3.1.2 Coarse-Grained Modelling of 3.2.2 The enigma of the CLIC proteins: Morphology and Energy Transfer in ion channels, redox proteins, enzymes, Conjugated Polymer Nanostructures scaffolding proteins? Dr David Huang, University of Adelaide Paul Curmi, University of New South Wales 11:00am – 11:15am 11:10am – 11:30am 3.1.3 Ultrafast Exciton Dynamics of 3.2.3 The Advantage of Being an Conjugated Polymer Nanostructures Oligomer: the Trimeric Betaine Carrier Dr Tak W Kee, University of Adelaide BetP Professor Reinhard Kraemer, University Of Cologne 11:15am – 11:30am 11:30am – 11:45am 3.1.4 Structural, electronic and 3.2.4 Single-Molecule View of the transport properties of amorphous/ Dynamics of Molecular Machines crystalline silicon heterojunctions Till Boecking, University of New South Dr Tim Schulze, Helmholtz-Zentrum Berlin Wales 11:30am – 11:45am 11:45am – 12:00pm 3.1.5 A new understanding of 3.2.5 The Dynamic Stator Stalk of hybridization in terms of bond A-type ATPase strengths and resonance energies Alastair Stewart, The Victor Chang Cardiac Professor Noel Hush, The University Of Research Institute Sydney 11:45am – 12:00pm 3.1.6 Understanding electron transport in complex systems| Professor Gemma Solomon, University of Copenhagen 12:00pm – 1:15pm Lunch McKinnon Building Foyer

7 Program Monday 5 December 2011

Monday 5 December 2011 - Continued 12:15pm – 1:00pm ASSOCIATION MEETINGS Theatre 2 RACI PChem AGM Main Theatre ASB Members Meeting 1:15pm – 3:00 pm Concurrent Session 4 Theatre 2 Chair: Tak Kee Main Theatre Chair: Alan Mark 1:15pm – 1:45pm 1:15pm – 1:30pm 4.1.1 Chemistry at the Threshold: 4.2.1 Test of a Protein Docking Unexpected Products, Unusual Algorithm on K+ Channel Binding: Mechanisms, and||Generally Weird Validation and Analysis Things that Happen Near the Energetic Dr Po-Chia Chen, University of Sydney Threshold for a Reaction. Professor Scott Kable, The University of 1:30pm – 1:45pm Sydney 4.2.2 Open channel structure of MscL from restrained MD Simulations Evelyne Deplazes, University of Western Australia 11:45pm – 2:00pm 1:45pm – 2:00pm 4.1.2 Convergent first principles 4.2.3 Estimation of the pKa of quantum dynamics: v MCG and Grow tri-peptides using Generalized Dr Terry Frankcombe, Australian National Multiplicative ANOVA of designed data University Rima Raffoul Khoury, University of New South Wales

2:00pm – 2:15pm 2:00pm – 2:15pm 4.1.3 Quantum mechanical study of the 4.2.4 The Fouling of Hydrophobic deep well reaction H+ + D2 Membranes by Hydrophilic Alginates: Dr Marlies Hankel, University of Queensland A Molecular Dynamics Study. Dr Matt Stewart, Victoria University 2:15pm – 2:30pm 2:15pm – 2:30pm 4.1.4 Optical Spectroscopy of 4.2.5 HIV1-TAT Peptide modified Polycyclic Aromatic Nitrogen nanoparticles: insights from molecular Heterocycle Cations dynamics simulations Dr Viktoras Dryza, University of Melbourne Dr Nevena Todorova, RMIT University 2:30pm – 2:45pm 2:30pm – 2:45pm 4.1.5 Ab Initio Diabatic Potential 4.2.6 Ion Permeation and Selectivity in Energy Matrix and Dynamics for a Voltage Gated Sodium Channel OH(2S) + H2 /D2 Ben Corry, University of Western Australia Professor Michael Collins, Australian National University 2:45pm – 3:00pm 2:45pm – 3:00pm 4.1.6 G4(MP2)-6X: Accurate and 4.2.7 The Role of Molecular Strain in Affordable Computational Chemistry Creating Ion Selectivity in Biological Dr Bun Chan, University of Sydney Molecules Michael Thomas, University of Western Australia 3:00pm – 3:30pm Afternoon Refreshments McKinnon Building Foyer

8 Program Monday 5 December 2011

Monday 5 December 2011 - Continued Keynote Session Main Theatre 3:30pm – 4:00pm K.7 Molecular approaches to next generation photovoltaic energy conversion Associate Professor Tim Schmidt, The University of Sydney Chair: Ron Clarke 4:00pm – 4.30pm K.8 Charge photo-generation and recombination in conjugated polymer donor/ fullerene acceptor bulk heterojunction solar cells Dr Attila Janos Mozer, University of Wollongong Chair: Ron Clarke 4:30pm – 5:00pm K.9 Towards High-Efficiency Microalgae Biofuel Systems Associate Professor Ben Hankamer, University of Queensland Chair: Ron Clarke 5:00pm – 7:00pm Poster Session 2 McKinnon Building Foyer

9 Program Tuesday 6 December 2011

Tuesday 6 December 2011 8.00am Registration Desk Open McKinnon Building Foyer 9.00am – 9.50am Plenary Session Main Theatre

Linking Protein Motions to Catalysis Chair: Michelle Coote Professor Judith Klinman, University of California, Berkley 9.50am – 10.30am Morning Refreshments McKinnon Building Foyer 10:30am – 12:00pm Concurrent Session 5 Theatre 2 Chair: Michelle Coote Main Theatre Chair: Ron Clarke 10:30am – 10:45am 10:30am – 10:45am 5.1.1 A novel Molecular Dynamics 5.2.1 Single molecule fluorescence approach for quantitative prediction of microscopy: visualising DNA adhesion and wettability: application replication and repair dynamics within to responsive surfaces living E. coli cells Dr George Yiapanis, RMIT University Dr Andrew Robinson, University Of Groningen 10:45am – 11:00am 10:45am – 11:00am 5.1.2 What can we learn from 5.2.2 Structured Illumination large-scale ab initio calculations of Microscopy of Living Cells ionic liquids? Dr Liisa Hirvonen, University of Melbourne Dr Ekaterina Izgorodina, Monash University 11:00am – 11:15am 11:00am – 11:15am 5.1.3 Formation of Radical Products 5.2.3 Differential Dynamic Microscopy From Activation of Phospholipid and Dynamic Light Scattering studies Ozonides of Bacterial Motility Shane Ellis, University of Wollongong Reece Nixon-Luke, RMIT University

11:15am – 11:30am 11:15am – 11:30am 5.1.4 The Distal Effect of Electron- 5.2.4 Revisiting Boltzmann: Withdrawing Groups on the Stability of disentangling solid-state NMR Peptide Enolates and its Exploitation measurements of heterogeneous in Synthesis model membrane systems Junming Ho, Australian National University Dr John Gehman, Melbourne University 11:30am – 11:45am 11:30am – 11:45am 5.1.5 Molecular magnetic properties: 5.2.5 Liposomes: Stable or Kinetically benchmarking and applications Trapped? Dr David Wilson, La Trobe University Dr Adam Mechler, La Trobe University 11:45am – 12:00pm 11:45am – 12:00pm 5.1.6 Molecular Design Rules for 5.2.6 The Effect of Crystallization on Frequency-Based, Universal Quantum Protein Quaternary Structure Computers Dr Don Vanselow, Nativeproteins.Blogspot. Laura McKemmish, University of Sydney Com 12:00pm – 1:15pm Lunch McKinnon Building Foyer

10 Program Tuesday 6 December 2011

Tuesday 6 December 2011 - Continued 1:15pm – 3:00pm Concurrent Session 6 Theatre 2 Chair: Stephen Blanksby Main Theatre Chair: Adam Hill 1:15pm – 1:45pm 1:15pm – 1:30pm 6.1.1 Anion Photoelectron 6.2.1 Polarization effects in ion Spectroscopy of Ionic Complexes and channels and bulk from ab initio MD Clusters simulations Assistant Professor Duncan Wild, The Associate Professor Sedar Kuyucak, University of Western Australia University of Sydney 1:30pm – 1:45pm 6.2.2 A critical dual role for the pore helix in hERG K channel inactivation Dr Mathew Perry, Victor Chang Cardiac Research Institute 1:45pm – 2:00pm 1:45pm – 2:00pm 6.1.2 Ion Mobility Mass Spectrometry 6.2.3 Bimodal Regulation of hERG Reveals New Insights into Structure Gating by the N-Terminal Tail as and Assembly of Protein Complexes Revealed by Voltage Clamp Dr Tara Pukala, University of Adelaide Fluorometry Dr Peter Tan, Victor Chang Cardiac Research Institute 2:00pm – 2:15pm 2:00pm – 2:15pm 6.1.3 Nanomechanics of live bacterial 6.2.4 Studies of Bacterial cells Mechanosensitive (MS) Channels Associate Professor Michelle Gee, under High Hydrostati |Pressure University of Melbourne Evgeny Petrov, Victor Chang Cardiac Research Institute 2:15pm – 2:30pm 2:15pm – 2:30pm 6.1.4 Gas-phase structures of two 6.2.5 SPontaneous Oscillatory isomers of deoxyguanosine radical Contractions (SPOC): Assessing the cation: experiments and theory Contractile Performance of Human Dr Linda Feketova, University of Melbourne Cardiomyopathies Amy Li, Sydney University 2:30pm – 2:45pm 2:30pm – 2:45pm 6.1.5 Attaching Molecular Hydrogen to 6.2.6 Does GLUT4 queue to get to the Atomic Ions plasma membrane? Professor Evan Bieske, University of Adelle Coster,University of New South Melbourne Wales 2:45pm – 3:00pm 2:45pm – 3:00pm 6.1.6 Which Density Functionals can be 6.2.7 Dynamics of protein hydration reliably applied to Main Group water Thermochemistry? Dr Kathleen Wood, ANSTO, Bragg Institute Dr Lars Goerigk, University of Sydney 3:00pm – 3:30pm Afternoon Refreshments McKinnon Building Foyer

11 Program Tuesday 6 December 2011

Tuesday 6 December 2011 - Continued 3:30pm – 4:20pm Plenary Session Main Theatre Technology that drives new science: 2D IR spectroscopy and its application to protein aggregation and drug binding Professor Martin Zanni, University of Wisconsin, Madison Chair: Jamie Vandenberg 4:20pm – 4.50pm K e y n o t e S e s s i o n M a i n T h e a t r e K.10 Chair: Jamie Vandenberg Dephosphorylation of the calcium pump – an infrared spectroscopy and density functional theory study Professor Andreas Barth, University of Stockholm 4:50pm – 5:10pm K.11 Chair: Jamie Vandenberg Molecular Mechanisms of K+ Selectivity of the Na/K Pump Haibo Yu, University of Wollongong 5:10pm – 5:30pm K.12 Chair: Jamie Vandenberg Towards rational control of the bacterial flagellar motor Dr Lawrence Lee, The Victor Chang Cardiac Research Institute 7:00pm – 10:30pm Farewell BBQ Novotel Wollongong

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12 Conference Venue and Social Program

Conference Venue & Location Poster Session 2 The University of Wollongong has grown from a Monday 5 December small college of 300 students, to an international McKinnon Building Foyer university with over 26 000 students over the 5:00pm - 7:00pm space of 50 years. Additional Tickets: $50 The teaching, research and cultural life of the Join us for the second poster session for University is supported by state-of-the-art facilities, BioPhysChem 2011. including an extensive library collection, an Authors will be available to speak about their interactive Science Centre, and a Recreation & posters during this session. Aquatic Centre. In late 2002, the University Light food and beverages will be served. The announced the establishment of a Wollongong Gong Shuttle will be running its usual service until Innovation Campus on a 20 hectare site at 9:00pm to take delegates from UOW to local Brandon Park. A joint venture with the NSW hotels and the city. government, the private sector and local councils, this science and technology precinct will be developed over a ten year period commencing in Farewell BBQ 2003. Tuesday 6 December Novotel Wollongong 7:00pm – 10:30pm Welcome Mixer Additional Tickets: $100 Saturday 3 December Come and wind down after a full few days of McKinnon Building Foyer conferencing. Catch up with old friends and 4:30pm – 6:30pm colleagues and newly made acquaintances over a Additional Tickets: $50 drink and some scrumptious BBQ food, and be This is your first opportunity to catch up with stunned with the views that the newly built outdoor friends and network with new colleagues. deck at the Novotel Wollongong offer. The mixer will include a relaxed canapé and beverage service. There will be a complimentary shuttle bus Please note: All social functions are included in a operating between 6:00pm and 7:00pm to take full conference registration. Day registrants and delegates from UOW to local hotels and the city. accompanying person tickets can be purchased at an extra cost. Delegates will need to make their own way to the Novotel Wollongong for the Poster Session 1 Farewell BBQ. Sunday 4 December McKinnon Building Foyer 5:30pm – 7:30pm Additional Tickets: $50 Join us for the first of two poster sessions for BioPhysChem 2011. Authors will be available to speak about their posters during this session. Light food and beverages will be served. There will be a complimentary shuttle bus operating between 7:00pm and 8:00pm pm to take delegates from UOW to local hotels and the city. 13 Pre-Conference Computational Chemistry Workshop

This workshop will provide an introduction to Interspersed throughout the workshop will be computational chemistry methods including “Masterclasses” of approximately 40 minutes, with molecular mechanics, semi-empirical theories, guest lecturers focussing on particular molecular orbital methods and density functional computational problems. Concurrent with the theory (DFT). masterclasses will be workshops aimed at The basis sets commonly used in molecular orbital teaching participants less familiar with and DFT calculations will also be introduced. computational methods how to apply these The reliability and accuracy of different methods methods to standard problems. and/or basis sets for different applications will be The following people are contributing to the examined. The topics covered in the main part of workshop: the workshop are: - Prof Tim Clarke - Classical Mechanics and Molecular Force Fields - Prof Michelle Coote - Semi-empirical Methods - Prof Leo Radom - Hartree - Prof Peter Gill - Fock Theory - Dr Seth Olsen - Basis Sets - Dr Haibo Yu - Electron Correlation - Prof Brian Yates - Density Functional Theory - Solvation

14 Plenary Speakers

respond to mechanical signals? In the course of Professor Martin Chalfie his studies, he has introduced several novel University of Columbia biological methods in addition to his work with G FP. Dr. Chalfie is a member of the National Academy of Sciences and the Institute of Medicine and a fellow of the American Academy of Arts and Sciences, the American Association for the Advancement of Science, the Institute of Medicine, and the Royal Society of Chemistry (Hon.). He shared the 2006 Lewis S. Rosenstiel Award for Distinguished Work in Basic Medical Science from Brandeis University and the 2008 E. B. Wilson Medal from the American Society for Cell Biology with Roger Tsien. Abstract The great American baseball player Yogi Berra once said, “You can observe a lot by watching.” Unfortunately, before the early 1990s observations in the biological sciences were usually done on dead specimens that were specially prepared and Sunday 4 December 9.00am – 9.50am permeabilized to allow entry of reagents to stain cell components. These methods allowed a GFP: Lighting Up Life glimpse of what cells were doing, but they gave a Biography necessarily static view of life, just snapshots in time. GFP and other fluorescent proteins Martin Chalfie is the William R. Kenan, Jr. revolutionized the biological sciences because Professor of Biological Sciences and former chair these proteins allowed scientists to look at the of the Department of Biological Sciences at inner workings of living cells. GFP can be used to Columbia University. In 2008 he shared the Nobel tell where genes are turned on, where proteins are Prize in Chemistry with Osamu Shimomura and located within tissues, and how cell activities Roger Y. Tsien for his introduction of Green change over time. Once a cell can be seen, it can Fluorescent Protein (GFP) as a biological marker. be studied and manipulated. The discovery and Dr. Chalfie was born in Chicago, Illinois. He development of GFP also provide a very nice obtained both his A.B. and Ph.D. from Harvard example of how scientific progress is often made: University and then did postdoctoral research with through accidental discoveries, the willingness to Sydney Brenner at the MRC Laboratory of ignore previous assumptions and take chances, Molecular Biology, Cambridge, England. He joined and the combined efforts of many people. The the faculty of Columbia University as an Assistant story of GFP also shows the importance of basic Professor in 1982 and has been there ever since. research on non-traditional organisms. He uses the nematode Caenorhabditis elegans to investigate nerve cell development and function, concentrating primarily on genes used in mechanosensory neurons. His research has been directed toward answering two quite different biological questions: How do different types of nerve cells acquire and maintain their unique characteristics? and How do sensory cells 15 Plenary Speakers

the central function of CCC in Erlangen, many of Professor Tim Clarke the applied research topics are interdisciplinary, in The University of Erlangen-Nuremberg particular with respect to signal transduction in biological systems and catalytic reactivity for redox-active metal complexes. The method development currently being carried out in the group follows two main directions. Firstly, development of a “next generation” semiempirical molecular orbital (MO) technique to replace the pure NDDO-methods such as MNDO, AM1 and PM3, which have changed little since 1977. The new technique involves new techniques to represent the nucleus and non-valence electrons and an additional dispersion term based on a variational technique for calculating the polarizability. As part of this development, a completely new high performance semiempirical MO-program is being developed for near-linear scaling on highly parallel (1,024 cores and more) computers and clusters. It has been tested for up to 77,000 atoms. The second method-development direction is to Sunday 4 December 2011 – 3.30pm – 4.20pm use local properties at molecular surfaces for Simulating Protein-DNA Switches cheminformatics and classical simulations. The aim is to provide an alternative to the almost Biography universal atomistic approach, which usually suffers Tim Clark was born in southern England and from a lack of generality and very restricted studied chemistry at the University of Kent at applicability. It is hoped that anisotropic united- Canterbury, where he was awarded a first class atom techniques will allow us to extend the time honors Bachelor of Science in 1970. He obtained scale of classical simulations into the range his Ph.D. from the Queen’s University Belfast in (microseconds) necessary to be able to study 1973 after working on the thermochemistry and allosteric changes, polymer and liquid-crystal solid phase properties of adamantane and properties etc. diamantane derivatives. After two years as an Other important research directions involve Imperial Chemical Industries Postdoctoral Fellow calculations on enzyme reaction mechanisms, in Belfast, he moved in 1975 to Princeton usually using a hybrid QM/MM approach, model University as a NATO Postdoctoral Fellow working CI studies on electron transfer in proteins and for Paul Schleyer. He then followed Schleyer to the organic radical ions, studies of radical reaction Institut für Organische Chemie of the Universität mechanisms and of transition-metal complexes Erlangen-Nürnberg in 1976. He is currently with phosphorus-containing ligands. Technical Director of the Computer-Chemie- Centrum in Erlangen and Director of the Centre for Tim Clark is the author of over 315 articles in Molecular design and Professor of Computational scientific journals and two books, was among the Chemistry at the University of Portsmouth (UK). top 500 most cited chemists in the 1997 compilation and is the founding editor of the His research is concentrated on the development Journal of Molecular Modeling. of calculational techniques for simulation and cheminformatics and their use for a variety of Abstract chemical and biological applications. Because of Perhaps the single most important component of 16 Plenary Speakers

many biological control networks is the switching of transcription by control (C) proteins that Professor Kalina Hristova complex specifically to promoter DNA sequences John Hopkins University in order to activate or repress transcription. Whereas the repression mechanism is quite easily visualized (the repressor protein blocks access of the RNA polymerase to the promoter sequence and therefore blocks transcription of the encoded gene), activation is more difficult to understand. Binding an activating C-protein must recruit the sigma-subunit of the RNA-polymerase to bind to the promoter region of the DNA. The lecture will address two aspects of these switching mechanisms; how do repressor proteins that are themselves switched by small molecules or peptides achieve this switching and how does an activator protein recruit the sigma subunit? The latter question is closely interlinked with that of how C-proteins achieve their high selectivity for specific DNA sequences. We will discuss very extensive molecular dynamics (MD) simulations on TetR, a repressor protein that is switched by tetracycline antibiotics, and the Monday 5 December 2011 – 9.00am – 9.50am finely tuned Esp1396I bacterial restriction- Seeking the Physical Basis of modification (RM) system. The latter is particularly interesting because the same C-protein acts as Receptor Tyrosine Kinase Signaling promoter and repressor, depending on its Biography concentration. The result is a temporal control of Kalina Hristova received her B.S. degree from the the RM system that is essential for it to function University of Sofia, Bulgaria, and her Ph.D. degree correctly. from Duke University, USA. She did post-doctoral Our results will emphasize the role of MD work at the University of California, Irvine. She simulations as prospective research tools in this joined the faculty at Johns Hopkins University as area, but will also point out their limitations and the an Assistant Professor in 2001. Now she is a need for exhaustive validation. Professor and the Marlin U. Zimmerman Faculty Scholar in the Departments of Materials Science and Engineering and Biomedical Engineering at Johns Hopkins. Kalina Hristova is a recipient of the Margaret Oakley Dayhoff award from the American Biophysical Society. The main focus of the research in her laboratory is the thermodynamic and structural principles that underlie membrane protein folding and signal transduction across biological membranes. At the meeting, she will present recent results on lateral receptor interactions in mammalian membranes. These studies have yielded new knowledge about the physical principles behind human pathologies. 17 Plenary Speakers

Receptor tyrosine kinases (RTKs) conduct Berkeley, she has been a Chancellor’s Professor, biochemical signals via lateral dimerization in the Guggenheim Fellow and Miller Fellow. She has plasma membrane, and their transmembrane been elected to the National Academy of domains play an important role in the dimerization Sciences, the American Academy of Arts and process. Single amino acid mutations in RTK Sciences, and the American Philosophical Society, transmembrane domains induce unregulated and has received the Repligen Award and the signaling and, as a consequence, pathologies. Remsen Award from the American Chemical The research in our lab is focused on the Society; the Merck Award from the American molecular mechanism behind these pathologies, Advancement of Science; she is also a member of and it suggests that RTK signaling in health and the Royal Society of Chemistry. She was awarded disease can be understood based on quantitative an honorary Ph. D. from the University of Uppsala, knowledge of receptor interaction strengths. Sweden in 2000 and an honorary degree from the University of Pennsylvania in 2006. Her research is currently focused on four areas: (i) Professor Judith Klinman nuclear tunneling in enzyme-catalyzed reactions University of California, Berkley and the relationship of this phenomenon to the role of protein dynamics in catalysis; (ii) the development of a general theory for enzyme catalysis that utilizes protein motions to generate active site compression; (iii) the mechanism of dioxygen activation by enzymes; and (iv) the biogenesis and catalytic mechanism of quino- proteins and cofactors. In addition to her lifelong fascination with enzymes, Dr. Klinman enjoys adventure travel, spending time with friends and family (especially her seven grandchildren) and weekend retreats in Sonoma County. Abstract Understanding the physical origins of the enormous rate accelerations catalyzed by enzymes remains a major challenge in chemistry and biophysics. Early and persistent theories of enzymatic rate acceleration were based on simple Tuesday 6 December 2011 – 9.00am – 9.50am transition state approximations and relied on static three-dimensional representations of enzymes for Linking Protein Motions to Catalysis interpretation. Work during the past decade has Biography pointed increasingly toward the essential roles of protein motion/flexibility, not only in facilitating Judith Klinman received her A.B. and Ph. D. substrate binding and product release steps, but degrees in chemistry from the University of also in understanding the catalysis of bond Pennsylvania. She was a postdoctoral fellow at the cleavage events. This talk will focus on the Weizmann Institute of Science, Rehovot, Israel and quantum properties of C-H activation in enzyme spent 10 years at the Institute for Cancer Research reactions, the resulting implication of active site in Philadelphia, first as a postdoctoral fellow with compression, and the role of protein Irwin Rose and later as a Staff Scientist. She has conformational sampling in achieving such been on the faculty of the University of California, compression. (Supported by grants from the NIH Berkeley, since 1978. During her tenure at and NSF)

18 Plenary Speakers

Abstract Professor Martin Zanni 2D IR spectroscopy is proving to be a very useful University of Wisconsin, Madison tool for studying molecular structures and their dynamics. It is now being applied in fields ranging from biophysics to the energy sciences. In this talk, I will present our contributions to the technological development of this exciting spectroscopy as well as an application to amyloid fiber formation and drug inhibition. A few years ago, we invented a mid-IR pulse shaper that enabled us to computer generate the 2D IR pulse trains. This device makes data collection faster, more accurate, and enables new capabilities such as phase cycling. Using this method, we can now rapidly scan 2D IR spectra to monitor structural kinetics, which we have done to monitor the aggregation of amylin, which is the polypeptide associated with type 2 diabetes. We will present results in which we have time-resolved the secondary structure of individual residues, providing some of the most detailed information available on fiber formation. Moreover, I will also Tuesday 6 December 2011 – 3:30pm – 4:20pm present our recent work on drug binding, in which we have resolved the binding site and mechanism Technology that drives new science: of a peptide inhibitor that blocks fiber formation. 2D IR spectroscopy and its With 2D IR spectroscopy, we obtain an application to protein aggregation unprecedented level of structural and kinetic detail on systems that are traditionally difficult to study and drug binding. with standard structural biology tools. Biography Martin Zanni is the Meloche-Bascom Professor of Chemistry at the University of Wisconsin-Madison. He was a Ph.D. student with Daniel Neumark at the University of California-Berkeley and an NIH postdoctoral researcher with Robin Hochstrasser at the University of Pennsylvania. Prof. Zanni specializes in 2D IR spectroscopy and its application to problems in the biological and energy sciences. He has contributed to the technological underpinnings of the technique, written a textbook on the subject, and uncovered important scientific details on systems that are very difficult to study with other techniques. He has received much recognition for his work, including the Presidential Early Career Award for Scientists and Engineers, the Sackler Prize, and the National Academy of Sciences Research Initiatives Award. 19 Biographies and Abstracts Saturday 3 December - Session 1

Keynote Session - Main Theatre Abstract Radicals are ubiquitous in chemistry and biology. K.1 - 1:30pm – 1:55pm Because they are reactive species, they are often 2010 RACI Physical Chemistry Medallist difficult to study experimentally and therefore Lecture theory has a potentially useful role to play in their characterisation. In recent years, we have been Adventures In Free Radical using quantum chemistry computations to Chemistry: A Computational investigate the structures, stabilities and Approach reactivities of radicals. We have also been examining ways to obtain improved theoretical Prof Leo Radom descriptions of radicals. Highlights from this School of Chemistry and ARC Centre of Excellence for Free research will be presented. Radical Chemistry and Biotechnology, University of Sydney, Sydney, NSW 2006, Australia Biography K.2 - 1:55pm – 2:20pm Leo Radom is Professor of Chemistry at the University of Sydney. After completing a PhD at 2011 Bob Robertson Medal (ASB) that university in 1969, he spent an extended postdoc with John Pople at Carnegie-Mellon The 2011 Medal Recipient University before returning to Australia with a QE II announced on the day Fellowship at the Australian National University.

He moved from the ANU to the University of Sydney in 2003. Leo has been elected to the K.3 - 2:20pm – 2:45pm Australian Academy of Science and to the International Academy of Quantum Molecular A Life in Physical Chemistry: From Stanton Scientific Science. He has been awarded the Rennie Medal Fundamentals to Applications and HG Smith Medal of the RACI, the Schrödinger MASS S P E C TROME T E R S U PPOR T Medal of WATOC, the Fukui Medal of APATCC, the Prof Keith King1 David Craig Medal of the Australian Academy of 1 School of Chemical Engineering, University of Adelaide, SA A N D V A C U U M SCIE N C E PRO D U CTS Science, and the Centenary Medal of the 5005, [email protected] Australian Government. He has been a Named 2011 RACI Physical Chemistry Lecturer or Professor in Switzerland, USA, UK, Mass Spectral data bases N.I.S.T. (USA) and Wiley Mass Spectral Libraries Spain, Australia, Israel and Canada. Leo’s main Medallist research interests are concerned with the study of Biography the structures and stabilities of molecules and the Mass Spectral Software including file conversion mechanisms of reactions in which they are Keith King is currently Emeritus Professor and involved by use of ab initio quantum chemistry Visiting Professor of Chemical Engineering at the Aalborg Mass Flow Meters and Controllers computations. Current areas of interest include University of Adelaide. His areas of expertise cover free radical chemistry, enzyme-catalyzed reactions chemical kinetics, energy transfer and catalysis, Electron Multipliers and Channeltron Detectors and zeolite chemistry. He is currently a CI in the laser diagnostics, combustion and flames, ARC Centre of Excellence in Free Radical including ignition and explosions, soot formation, Mass Spectrometer Filament repair service and biodiesel. He is a Fellow of the Institution of Chemistry and Biotechnology, and the immediate Representing Scientific Instrument Services New Jersey USA Past-President of the World Association of Chemical Engineers, a Fellow of the Royal Theoretical and Computational Chemists. Australian Chemical Institute, a Fellow of the Royal Society of Chemistry, and a Senior Member of the Granville Phillips Vacuum Gauges American Institute of Chemical Engineers. He was awarded the 1998 R. K. Murphy Medal by the RACI Industrial Chemistry Division for ‘Outstanding Achievements in the Practice of Chemical www.stantonscientific.com Email: [email protected] Ph: 02 66856902 Fax: 02 85690588 20 Engineering and Industrial Chemistry’. He was a senior member of the team awarded the Engineering Excellence Award 2000 by Engineers Australia, SA Division for ‘Design and Development of the Fuel and Combustion System for the Sydney 2000 Olympic Torch Relay’. Abstract I will present a brief account with selected highlights of my research in physical chemistry covering chemical kinetics and energy transfer, combustion, and laser diagnostics. Key Words Kinetics, energy transfer, combustion, lasers

Stanton Scientific MASS S P E C TROME T E R S U PPOR T A N D V A C U U M SCIE N C E PRO D U CTS Mass Spectral data bases N.I.S.T. (USA) and Wiley Mass Spectral Libraries Mass Spectral Software including file conversion Aalborg Mass Flow Meters and Controllers Electron Multipliers and Channeltron Detectors Mass Spectrometer Filament repair service Representing Scientific Instrument Services New Jersey USA Granville Phillips Vacuum Gauges

www.stantonscientific.com Email: [email protected] Ph: 02 66856902 Fax: 02 85690588 21 Biographies and Abstracts Sunday 4 December - Session 1

Session 1 – Theatre 2 presentation I will discuss the computational chemistry research in my group which is aimed at 1.1.1 10:30am – 10:45am understanding organometallic chemistry, with a particular focus on bimetallic high oxidation state Density Functional Theory Studies of palladium systems. High-Oxidation State Palladium Systems Brian F Yates1, Alireza Ariafard2, Allan J Canty3 1 University of Tasmania, Private Bag 75, Hobart TAS 7001, Brian. [email protected] 2 University of Tasmania, Private Bag 75, Hobart TAS 7001, [email protected] 3 University of Tasmania, Private Bag 75, Hobart TAS 7001, Allan. [email protected] Biography 1.1.2 10:45am – 11:00am Professor Brian Yates heads up an active research program in computational chemistry with Interpolating Molecular Potential particular applications to organometallic and Energy and Property Surfaces organic chemistry, and his research is funded by the Australian Research Council (ARC). He is a M. J. T. Jordan, S. J. Kolmann and M. Morris current member of the ARC College of Experts Department of Chemistry, University of Sydney, Sydney, NSW, and is Chair of the Physics Chemistry and Earth 2006, email: [email protected] Sciences panel in 2011. He sits on the board of the Biography National Computational Infrastructure (NCI) and is Meredith Jordan is currently a senior lecturer in chair of the committee which allocates grants of chemistry at the University of Sydney. She supercomputer time on the national high completed a PhD at Sydney with Professor Bob performance computing facility. Brian has also Gilbert before undertaking a postdoctoral built up a strong reputation for teaching fellowship with Professor Mick Collins at the RSC excellence. He has been awarded competitively at the Australian National University, then being funded teaching development grants at the awarded a research fellowship at Girton College, national (CAUT/CUTSD, ALTC) and state levels, Cambridge to work with Professor David Clary and he has been rewarded with local (UTAS) and (who promptly left for London!). Her research national (2006 Carrick Award, 2007 RACI focuses on the study and description of molecular Chemical Education medal) teaching excellence interactions. awards. He is currently a Professor in Chemistry at the University of Tasmania and an Australian Abstract Learning and Teaching Council (ALTC) Discipline Over the last 15 years we have developed a Scholar in Science. modified Shepard interpolation scheme that can Abstract be used to iteratively construct molecular potential energy surfaces (PES). Such surfaces have been Reactions involving palladium compounds with used in many applications, including classical organic reagents are important for the synthesis of trajectory simulations, quantum dynamics and new materials, pharmaceuticals, and biological quantum diffusion Monte Carlo simulations of related molecules of value in medical research. ground state wavefunctions. Some systems, Recently there has been much interest in the however, remain problematic and the methodology chemistry of high oxidation state palladium is still not quite “black box”. Here we describe systems because of the enhanced ability of these some recent applications and modifications of the systems to form new carbon-carbon bonds. In this scheme in pursuit of this goal. 22 Biographies and Abstracts Sunday 4 December - Session 1

Modified Shepard interpolation can also be used an ARC Future Fellowship. She has published to construct molecular property surfaces, which, extensively in the fields of polymer chemistry, in many cases, are more straightforward than PES. radical chemistry and computational quantum We have used a modified Shepard interpolation to chemistry, and is a member of the ARC Centre of construct dipole moment surfaces (DMS) for water Excellence for Free-Radical Chemistry and and hydrogen cyanide, based on analytic DMS in Biotechnology. She has received many awards the literature. These analytic DMS allow us to including the 2001 IUPAC prize for young optimise the parameters and the form of the scientists, the RACI Cornforth medal (2000), interpolated DMS. Because the DMS is more Rennie medal (2006) and David Sangster Polymer slowly varying than the PES we obtain accurate Science and Technology Achievement Award results using both a standard (ie zeroth order) (2010), and the Le Fevre Memorial Prize of the Shepard expansion of each component of the Australian Academy of Science (2010). dipole moment vector and a modified Shepard Abstract interpolation based on first order Taylor expansions of the dipole moment. Given that our One of the major tasks of chemistry is structure- PES interpolation method uses second derivatives reactivity analysis –attempting model and explain of the potential, it is straightforward to obtain the the mechanism, kinetics and thermodynamics of a dipole moment vector as part of the “standard” chemical process in terms of contributions of the PES interpolation, that is, to generate both the PES various functional groups present. This type of and the DMS simultaneously. The PES together analysis then allows one to make predictions with the DMS are used to predict vibrationally about how to manipulate chemical reactions by averaged dipole moments and rovibrational line changing the functional groups, and can thereby strengths as well as the linear response of a guide reagent and catalyst design. Such studies molecule to an external electric field. have proven extremely useful in radical chemistry as such processes often involve several competing

reactions in which small changes to substitution patterns of one or more reagents can have a major 1.1.3 11:00am – 11:15am positive or negative impact on the reaction The Relationship Between Intrinsic outcome. One the key “tools” one uses when Bond Energy and Intrinsic Radical analysing radical reactions is radical stability. Unfortunately, defining and measuring intrinsic Stability: Can This be Used to Test radical stability is not straightforward.1 From a the Untestable? quantum mechanical perspective, the stability (or ‘propensity to react’) of any species is only Michelle L. Coote and Ching Yeh Lin precisely definable in the context of a balanced Australian Research Council Centre of Excellence for Free Radical Chemistry and Biotechnology, chemical reaction. However, this only defines the Research School of Chemistry, Australian National University, ‘stability’ of a given species relative to a particular Canberra, ACT 0200, Australia chemical system. It does not allow us to infer anything about the behaviour of that molecule in Biography any other chemical context, thereby making this Professor Michelle Coote is a graduate of the notion of ‘stability’ virtually useless for the University of New South Wales, where she purposes of chemical explanation and prediction. completed a B.Sc. (Hons) in industrial chemistry It is unsurprising, then, that chemists have sought (1995), followed by a Ph.D. in polymer chemistry to define a measure of stability that could be (2000). Following postdoctoral work at the considered an intrinsic property of a given species University of Durham, UK, she joined the Research — a measure of a molecule’s propensity to react School of Chemistry, Australian National University across a range of chemical reactions that could in in 2001, initially as a postdoctoral fellow with turn be related to the chemical structure of the Professor Leo Radom. She established her own molecule using, for example, qualitative molecular research group in 2004 and has recently taken up orbital theory arguments. However, the problem 23 Biographies and Abstracts Sunday 4 December - Session 1

with this approach is that there is no obvious photovoltaics” in Sydney. Before commencing his intrinsic property of an isolated molecule definable work in Sydney in 2010, he received his PhD from in quantum-mechanical terms that can provide a the Gutenberg University of Mainz, where he guide to its propensity to react across a range of studied energy transfer process by single molecule chemical systems. spectroscopy and quantum chemistry under supervision of Prof Thomas Basch In this talk we will look at how chemists have sought to address this problem for the case of Abstract radical stability. We will examine some of the Ground state molecular oxygen (3Sg), constitutes leading methods for defining and measuring about 20% of the volume of air. Its chemical radical stability, including the familiar radical reactivity increases dramatically upon electronic stabilization energy (RSE),2 along with some excitation to the singlet (1Dg) state, leading to lesser-known alternatives based on corrected spontaneous reaction with a range of unsaturated carbon-carbon bond energies,3,4 and direct organic compounds. Since the (1Dg) ← (3Sg) measures of the extent of radical delocalisation. transition of molecular oxygen can be induced by Using the results of high-level ab initio molecular quenching of a triplet excited state of an organic orbital theory calculations we will compare the molecule, artificial organic systems, as for example predictions of the various schemes with one organic photovoltaics, are generally protected from another, and with expectations based on air. Biological systems, on the contrary, have “chemical intuition”, with a view to establishing a evolved ways of handling singlet oxygen, such as reliable method for measuring relative radical sequestration by carotenoids that protect the stability.5 We will then examine the relationship sensitive pigments in the photosynthetic reaction between intrinsic radical stability and intrinsic bond center of plants. energies, and show how “reliable” radical stability trends can be used to evaluate the underlying We present a strategy that employs singlet oxygen physical meaning some commonly used energy as an energy transmitter for photochemical decomposition schemes.6 upconversion (UC). Photochemical UC combines two low energy photons into one of higher energy

by incoherent means [1] and has therefore attracted recent interest for applications in 1.1.4 11:15am – 11:30am light-harvesting and light-emitting applications.[2] Molecular Oxygen as Energy In the employed system, singlet oxygen is Mediator for Photochemical generated upon photoexcitation of the sensitizer molecules and then acts as an energy transmitter Upconversion of Near-Infrared Light for the UC process. The excitation energy of two Burkhard Fückel1, Derrick A. Roberts1, Yuen singlet oxygen molecules is subsequently Yap Cheng1, Raphaël G. C. R. Clady1, Roland B. harvested by emitter molecules, which in turn Piper2, N. J. Ekins-Daukes2, Maxwell J. Crossley1, gives rise to upconverted fluorescence of the Timothy W. Schmidt1 emitter species.[3] This process furthermore 1 School of Chemistry, The University of Sydney, NSW 2006, reduces the rate of the photo-degradation of the Australia, [email protected], timothy. sensitizer molecules. We present strategies for [email protected] improvement of the currently achieved efficiencies 2 Department of Physics and the Grantham Institute for Climate ≤0.01% to produce excited singlet states in the Change, Imperial College, London, U.K. emitter molecules, which are currently under Biography examination. Dr Burkhard Fückel is a postdoctoral researcher with A/Prof Timothy Schmidt at The University of Sydney. He has been awarded a Feodor Lynen research fellowship of the German Alexander von Humboldt foundation to work on “3rd generation 24 Biographies and Abstracts Sunday 4 December - Session 1

derivative with sulphonate-containing side chains 1.1.5 11:30am – 11:45am (DPS-PPV) thin films with different conformations coated using various methods.3,4 We observed Time Resolved Fluorescence inhomogeneities in the morphology and Imaging of Conjugated Polymer Thin fluorescence dynamics of thin films of the light Films emitting conjugated polymer, on sub-micrometre spatial and picosecond temporal scales using Xiao-Tao Hao1,, Trevor A Smith1,, Kenneth P. time-resolved scanning confocal fluorescence Ghiggino2 imaging measurements. 1 School of Chemistry and ARC Centre of Excellence for Coherent X-ray Science, The University of Melbourne, Victoria 3010, This work illustrates the power of time-resolved [email protected]; [email protected] emission imaging to identify regions of varying 2 School of Chemistry, The University of Melbourne, Victoria 3010, degrees of aggregation, whether pre-existing [email protected] aggregates or those formed during film formation, Biography in MEH-PPV/PMMA films cast from a range of solvents. Differences observed show some Dr. Xiaotao Hao is a research fellow working at correlation to the solvent from which the films are school of chemistry in the University of Melbourne. cast. The spatiotemporal spectral behaviour can His research interests include photophysics of light be associated with degrees of aggregation, from a emitting conjugated polymers, time resolved level of “single-chain like” regions (emitting to the fluorescence spectroscopy and microscopy. He blue with approximately nanosecond emission has published over 40 papers on peer-reviewed decay components) to highly aggregated scientific journals. (short-lived, red emitting) regions, within the film Abstract morphology. The overall time-resolved behaviour was sensitive to the degree of aggregation, which The solid-state characteristics of conjugated in turn was dependent on the solvent from which polymers are the key factors that govern the the film was cast. performance of organic opto-electronic devices in many situations. Aggregates are readily formed in In contrast, thin films of a water-soluble DPS-PPV, most conjugated polymer films resulting in good formed on silica substrates by a solvent-free charge transport via strongly interacting π-electron friction transfer technique, were highly aggregated systems, but these aggregates also likely induce producing “rods” of polymer aligned perpendicular inhomogeneous morphologies and emission to the drawing direction. This “log-rolling” is in quenching, and thereby affect device efficiency.1,2 contrast with the reported behaviour of most Determining the spatial scale of the comparable polymers, which tend to align along inhomogeneities in conjugated polymer films from the drawing direction. The photophysical nanometres to many microns, and their effect on behaviour of the friction-transferred film is also the dynamics of electron/hole transport, is different compared with other film formation necessary to develop more efficient injection techniques of the same polymer. processes for high performance devices. High-resolution optical microscopy methods are a useful tool to provide this spatial information. Coupling ultrafast spectroscopic methods with high spatial resolution optical techniques makes it possible to map the dynamics of the photo- induced charge transfer/transport processes as a function of location in the film. We report here the steady state and time-resolved fluorescence emission characteristics of poly[2- methoxy-5-(2-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) and a water-soluble PPV 25 Biographies and Abstracts Sunday 4 December - Session 1

VXZ-F12 (where X = D,T,Q) basis sets. We observe 1.1.6 11:45am – 12:00pm only modest changes in the geometric parameters of CO2 upon complexation, which suggests that Quantifying cooperative the geometry of CO2 adsorbed in a nanoporous intermolecular interactions for material should be similar to that of CO2 in gas improved carbon dioxide capture phase. For complexes that exhibit simultaneous materials CO2-Lewis acid and CO2-Lewis base intermolecular interactions, we find that the total Joseph R. Lane1 interaction energy is greater than the sum of the 1 Department of Chemistry, University of Waikato, Private Bag interaction energies of the constituent complexes. 3105, Hamilton 3240, New Zealand, [email protected] Furthermore, the intermolecular distances of the cooperative complexes are contracted as Biography compared to the constituent complexes. We Jo Lane completed his undergraduate and suggest that MOF or similar nanoporous materials graduate studies in the Department of Chemistry could be designed with adsorption sites at the University of Otago. He was awarded his specifically tailored for CO2 to allow cooperative BSc.(Hons.) in 2005 and his PhD in 2008 under intermolecular interactions, facilitating enhanced the supervision of Prof. Henrik Kjaegaaard. Jo CO2 adsorption. then worked as a postdoctoral research fellow in the same research group before being appointed Session 1 – Main Theatre to a lectureship in the Department of Chemistry at the University of Waikato in 2009 1.2.1 10:30am – 10:45am Abstract Spatial and spectral super-resolution Any serious effort to reduce anthropogenic carbon – Optical imaging of nanoscopic dioxide (CO2) emissions must contend with the signalling domains in 4D geopolitical and economic reality that fossil fuels will continue to make a dominant contribution to David Baddeley1, Isuru Jayasinghe1, Cherrie the world’s energy supply for decades to come. Kong1, David Crossman1, Juliette Cheyne1, This makes development of scalable, cost- Johanna Montgomery1, Mark Cannell1, Christian effective CO2 capture technologies of equal Soeller1, importance to innovations in renewable energy 1 Department of Physiology, University of Auckland, Private Bag resources over the near future. 92019, Auckland, New Zealand E-mail: [email protected]. nz Nanoporous crystalline compounds such as metal organic framework (MOF) materials have Biography exceptionally high surface areas and demonstrate David completed a PhD at Heidelberg University in promising ability for the separation and capture of Germany studying structured illumination and 4Pi CO2. However, current MOF materials do not yet microscopy before returning to Auckland to work show the necessary selectivity for CO2 under on single molecule localisation microscopy. Since conditions relevant for fossil fuel combustion. then he has made a number of improvements to To better understand the fundamental the PALM/STORM technique and applied these to intermolecular interactions involved in CO2 the study of the proteins involved in excitation adsorption, we have investigated over 100 different contraction coupling in cardiac myocytes complexes of CO2 with various combinations of Abstract electron accepting (Lewis acid) and electron donating (Lewis base) molecules. We have used Recent single molecule localisation techniques the recently developed explicitly correlated such as PALM and STORM have made far field coupled cluster singles doubles and perturbative imaging with a resolution well below the diffraction triples [CCSD(T)-F12] methods and the associated limit a reality. Optical super-resolution promises 26 Biographies and Abstracts Sunday 4 December - Session 1

significantly greater freedom and ease of labelling, sample preparation and imaging than electron 1.2.2 10:45am – 11:00am microscopy and it is towards realising this potential that we have directed our efforts. We will present BRET based monitoring of ligand an implementation of single molecule based binding in the ODR-10 odorant localisation microscopy that puts emphasis on responsive G-protein coupled making the approach as practical as possible and receptor from Caenorhabditis culminates in a super-resolution workflow that is no more arduous than high-quality confocal elegans imaging. H. Dacres, J. Wang, V. Leitch, I. Horne, A.R. Our approach uses a single laser line to excite Anderson, S.C. Trowell multiple dyes which we discriminate in a CSIRO Food Futures National Research Flagship & CSIRO ratiometric manner offering spectral super- Ecosystem Sciences, Australia [email protected] resolution. By using conventional dyes in the near Biography infra-red which are commercially available as Dr Helen Dacres specialises in interdisciplinary antibody conjugates, we both simplify labelling approaches to chemical sensing and biosensing procedures and minimise the contribution of systems. She received a PhD and MSc in sample autofluoresence. We will also present a Instrumentation and Analytical Chemistry from novel method of extracting the z position of single UMIST (Manchester, UK) for developing optical molecules based on a phase ramp in the objective chemical sensors to detect biologically and pupil plane. This method offers a modest environmentally relevant gases including nitric improvement in axial resolution over some existing oxide. This research made her realise the future of methods of 3D localisation such as astigmatism, chemical sensing - particularly for difficult and is very easy to implement with components problems - would lie in biosensing so she looked which will already be present in a typical imaging for a position to gain postdoctoral experience in lab. molecular biology and biosensing. She joined The distribution of proteins and their proximity on CSIRO as a postdoctoral fellow in 2005 to work on the nanometre scale critically determines cellular the development of a number of novel biosensors. signalling responses, but could previously not be She has designed biosensors for monitoring examined with optical techniques. We have used various disease states including blood clotting our super-resolution approach to investigate a disorders and to study the effect of cancer on cell number of signalling domains and will present data death. She is currently a research scientist at from our analysis of key Ca2+ signalling proteins in CSIRO Ecosystem Sciences developing cardiac myocytes, and from synaptic proteins in biosensors using biological odorant receptors for hippocampal culture. We have already obtained a detecting volatile compounds with potential number or surprising results such as showing that application areas including defence, health and the number of Ryanodine receptor Ca2+ channels biosecurity. (RyRs) in peripheral couplons is considerably less Abstract than initially thought, and that cluster sizes follow a near exponential distribution compatible with a Humans express over 750 G-protein coupled stochastic assembly process. When performing receptors (GPCRs), which represent not only the two colour imaging (e.g. with RyR, NCX, and largest class of integral membrane receptors but Caveolin) we consistently find much lower levels of also the largest class of targets for therapeutic colocalisation than predicted from diffraction drugs. GPCRs respond to a wide range of limited imaging. ligands, including proteins peptides and small organic molecules. GPCRs also mediate chemosensation, the senses of taste and smell, in vertebrates as well as in nematode worms. We set out to develop a biosensor transduction system 27 Biographies and Abstracts Sunday 4 December - Session 1

that is compatible with GPCRs generally and with University of British Columbia in Canada. Jana is odorant receptors in particular. working jointly between the Physics and Chemistry and Bimolecular Sciences Departments and her Fluorescence resonance energy transfer (FRET) PhD is focusing on the use of luminescent has previously been used to monitor ligand binding nanodiamonds for biological applications. The title by secretin receptors expressed and imaged in of her talk today is Photostable Fluorescent intact COS cells [1]. However, FRET-GPCR has Nanodiamond Material: Labels for Biomolecules & not previously been demonstrated in a cell-free FRET. system. We recently reported that bioluminescent resonance energy transfer (BRET) has superior Abstract limits of detection and sensitivity in a protease Colour centres in nanodiamonds have many assay compared to FRET [2]. Here, for the first properties which make them attractive for time, we have inserted BRET (bioluminescence biological applications including their chemical and resonance energy transfer) transduction tags in physical stability, biocompatibility, easy surface the primary sequence of a GPCR, the nematode functionalization, near unity quantum yield, ODR-10 receptor, which in vivo responds to the electron and nuclear spin and stable odorant 2,3-butanedione (diacetyl). photoluminescence. These qualities enable In a yeast-based cell-free system, the EC50 of a nanodiamonds to be used in a broad range of BRET2-ODR-10 biosensor was in the fM range for applications including biosensing, protein 2,3-butanedione. The response was ligand- separation, drug delivery and single particle specific and was completely abolished by a single imaging in cells. Here we propose using point mutation in the receptor sequence. The fluorescent nanodiamonds as an alternative percentage change in RET ratio was several fold nano-label to conventional fluorophores. We also higher than for an equivalent FRET-ODR-10 explore their use as a novel donor for Förster construct. Novel BRET-GPCR biosensors of this Resonance Energy Transfer (FRET) type have potential application in drug discovery, measurements. clinical diagnosis, explosive detection and quality Over 500 different optical centres have been control of food and beverage production [3]. identified in diamond. Of these, the nitrogen vacancy (NV) centre, a substitutional nitrogen atom adjacent to a carbon vacancy, is the most widely 1.2.3 11:00am – 11:15am studied. The NV centre has a broad fluorescence emission band, centred at approximately 685nm. Photostable Fluorescent The fluorescence of an NV can therefore travel Nanodiamond Material: Labels for though tissue with limited absorption and is Biomolecules & FRET conveniently beyond the range of cellular autofluorescence. However, several challenges in J M Say1, L Brown2, J R Rabeau3 using nanodiamonds for biological applications 1 Centre for Quantum Science and Technology and MQ Photonics include the size of nanodiamond particle, their Research Centre, Department of Physics and Department of Chemistry and Biomolecular Science, Macquarie University, surface impurities and their tendency to aggregate. Sydney, New South Wales, 2109, [email protected] To address these difficulties we have established a 2 Department of Chemistry and Biomolecular Science, Macquarie University, Sydney, New South Wales, 2109, louise.brown@mq. series of chemical treatments to produce and edu.au isolate a monodisperse population of 4nm 3 Centre for Quantum Science and Technology and MQ Photonics nanodiamond particles from material fabricated by Research Centre, Department of Physics, Macquarie University, detonation synthesis. This process involves Sydney, New South Wales, 2109, [email protected] successive acid washing steps, ultrasonication Biography and ultracentrifugation. The resulting acid treated and oxidized nanodiamonds were covalently Jana Say is a PhD student at Macquarie University attached to poly-L-lysine-FITC via carbodiimide working in the Diamond Nanoscience group. She chemistry as a preliminary study for establishing joined the team in March 2010 after finishing her Honours Degree in Quantum Mechanics at the 28 Biographies and Abstracts Sunday 4 December - Session 1

the conjugation of nanodiamonds to other Alongside, under the guidance of Dr. Partha Roy of biomolecules of interest. Our functionalization the Bioengineering department of PITT, David has approach has lead to our poly-L-lysine-FITC published a paper on identifying Pfn1 and VASP labeled nanodiamonds being used for labelling of interaction using FRET and has another paper macrophage cells and also stem cells. The under review regarding effects of Pfn1-VASP long-term photostability of the nanodiamonds interaction in breast cancer cell migration. He is provides the ability to image and track biological now working under Dr. Pierre Moens of University cellular processes uploaded with the of New England and continuing research on Pfn1 nanodiamonds. interaction with other proteins and how it relates to cancer invasion. Finally, due to the photostability, long lifetime and near unity quantum yield of the NV centre in Abstract nanodiamonds we have been studying their use as The use of Giant Unilamellar Vesicles (GUVs) a donor label for FRET. We have investigated the composed of fluorescently labelled lipid analogues coupling efficiency between a single NV centre in a has become an increasingly popular model to nanodiamond and multiple IRDye-800CW dye study both structural and complex biophysical molecules absorbed onto the surface using both properties of bilayers. However, there is a common fluorescence spectral intensity and lifetime assumption that the number of probes measurements. The use of the stable NV centre as incorporated into the membrane of the GUVs is the donor molecule prevents the rapid proportional to the mole fraction (%) of these lipid photobleaching of the dye molecule and allows for molecules in the original solvent solution. To test distance calculations able to position the NV this assumption, a commercial confocal laser centre within the nanodiamond particle. scanning microscope (Nikon C1) was used to obtain single point fluorescence correlation spectroscopy (FCS) data. 1.2.4 11:15am – 11:30am We measured the diffusion coefficient and number BODIPY phosphatidylinositol probes of molecules incorporated into the membrane of incorporation into the membrane of the GUVs for several BODIPY labelled lipid i.e. BODIPY TMR-phosphatidylinositol (4,5) giant unilamellar vesicles grown in bisphosphate, BODIPY TR- phosphatidylinositol carbohydrate and physiological (4,5) bisphosphate and BODIPY (530/550) buffer solutions. hexadecanoyl-sn-glycero-3-phosphocholine. We investigated the effect of various mole fraction of Moens, P.D.J.2, D. M. Gau 1,2, Salvemini, I.L.2, these lipids and compared the results with Reid, J. 2 (1,1’-dioctadecyl-3,3,3’,3’- 1 Department of Bioengineering, University of Pittsburgh, tetramethylindocarbocyanine perchlorate [DiIC18] Pittsburgh, PA 15213, USA, [email protected] when grown in carbohydrate and physiological 2 School of Science & Technology, University of New England, buffer solutions. Armidale, NSW 2351, Australia We show that the number of DiIC18 molecules Biography incorporated into the membrane of the GUVs David Gau, a Rotary Ambassadorial Scholar and (formed by the electroformation method) is in Whitaker Fellow, hails from Pittsburgh, agreement with the expected number of Pennsylvania, USA. Dave completed his molecules calculated from the mole fraction of the undergraduate career at University of Pittsburgh organic stock solution. However, we find that the completing an undergraduate thesis in actual proportion of β-BODIPY-HPC, TR-PI(4,5)P2, bioengineering and degrees in mathematics and and TMR-PI(4,5)P2 incorporated into the bilayer is economics. While at PITT, Dave has been involved highly variable and appear significantly less than in many student organizations and was selected the proportion of these lipids in the organic solvent as valedictorian of the 2011 graduating class. stock solution. This apparently low incorporation is 29 Biographies and Abstracts Sunday 4 December - Session 1

observed regardless of the solutions (carbohydrate avian erythrocytes, mammalian fibroblasts and or physiological buffer) used when growing the bacterial strains. Upon rehydration the A-like DNA GUVs. These variations in incorporation can be reverts to the B-like conformation observed in live explained by the formation of a blue fluorescent cells. Changes in band profile to both the species which is probably due to the formation of symmetric phosphate stretch (1087 cm-1) and the dimers of the BODIPY labelled lipids. C-O stretch (1052 cm-1), and shifts in the antisymmetric phosphate stretch (1225 – 1237 cm-1) and the C-C stretch (970 – 966 cm-1) 1.2.5 11:30am – 11:45am among others, were identified as diagnostic of this conformational transition. This indicates an Monitoring the B to A conformation important step forward in understanding the role transition of DNA in functional cells of A-like DNA inside cells and the mechanism by which some dehydrated cells, including the using Fourier transform infrared bacteria examined, can return to a functional state. spectroscopy Furthermore, we demonstrate that by applying

1 1 FTIR spectroscopy to hydrated samples, sharp Donna R. Whelan , Keith R. Bambery , Philip DNA bands can be used to approximate DNA Heraud1,2, Mark J. Tobin3, Don McNaughton1 and 1 concentration. This is anticipated as enabling Bayden R. Wood . differentiation of cancerous from non-cancerous 1 Center for Biospectroscopy and School of Chemistry, Monash University, Clayton, Victoria, 3800 cells based on the increased DNA content inherent 2 Monash Immunology and Stem Cell Laboratories, Monash to dysplastic and neoplastic tissue. University, Clayton, Victoria, 3800 3 Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168, Australia 1.2.6 11:45am – 12:00pm Biography The Structure of Mixed Donna Whelan is currently completing a PhD with the School of Chemistry at Monash University Lipopolysaccharide/Porin concentrating on the elucidation of DNA Monolayers at the Air-Liquid conformation and architecture within live cells Interface using Fourier transform infrared spectroscopy and fluorescence microscopy methods. In 2010 she Anton P. Le Brun1, Luke A. Clifton2, successfully completely her Honours year and Christopher L. Johnson3, Jeremy H. Lakey3 and published her research on the B to A transition of Stephen A. Holt1 DNA in cells in ‘Nucleic Acids Research’. She has 1 Bragg Institute, Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, recently returned from a visit to Imperial College in Australia. London where she conducted further research on 2 ISIS Neutron Facility, STFC Rutherford Appleton Laboratory, this topic under Prof. Sergei Kazarian. Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0QX, United Kingdom. Abstract 3 Institute for Cell and Molecular Biosciences, The Medical School, University of Newcastle upon Tyne, Framlington Place, The structure of DNA inside cells is a central Newcastle upon Tyne, NE2 4HH, United Kingdom. aspect of research into the normal and diseased state. In the past, the conformation of DNA inside Biography cells has been hypothesized as predominantly Anton Le Brun is a post-doctorial research fellow B-like with temporary transitions of small sections in the Bragg Institute and National Deuteration to alternate conformations. Using Fourier transform Facility, ANSTO. His research interests are in infrared (FTIR) spectroscopy we have been able to membrane structural biology with a particular detect the conformation of DNA within live cells focus for studying membrane proteins and lipid and monitor an overall B- to A-like transition during bilayers using neutron reflectometry. He completed the dehydration of several cell types including his bachelors and masters degrees in 30 Biographies and Abstracts Sunday 4 December - Session 1

biochemistry at the University of York. Anton went and solvent components of the membrane layer to onto study for a PhD in biophysics in Professor be deduced. In this case we used bio-deuteration Jeremy Lakey’s laboratory at the University of methods to produce deuterated OmpF and Newcastle upon Tyne. His thesis describes deuterated LPS from E. coli. The deposited characterising model membranes based on the material forms stable monolayers as shown by outer membrane of the bacterial Gram-negative reproducible pressure-area isotherms. By using cell envelope, work which he now continues to different combinations of deuterated and further at ANSTO. hydrogenated material a detailed picture of the monolayer is achieved. Finally, colicin N is a Abstract pore-forming E. coli toxin produced by E. coli cells The Gram-negative bacterial cell envelope is a to kill competing cells when nutrients are scarce. complex structure. It consists of a cytoplasmic Colicin N uses OmpF as it receptor and inner membrane, the periplasm and an outer translocator to cross the outer membrane. The membrane. The outer membrane composes of a translocation of colicin N is tracked across the phospholipid inner leaflet and an outer leaflet of LPS/OmpF monolayer using neutron reflectometry. lipopolysaccharide as well as integral membrane References proteins. The challenge in studying the structures 1. S. A. Holt et al (2009) Soft Matter 5:2576-2586. and functions at the outer membrane is in creating 2. L. A. Clifton et al (2011) Structure submitted. simple, but yet representative models of the 3. H. Schindler et al (1978) Proc. Natl. Acad. Sci. USA 75:3751-3755. membrane. Current models consist of solid- supported bilayers containing the lipid and protein components of the bacterial outer membrane [1]. Although this makes for a good representation of a bilayer the fluidity of the lipid layers is not truly represented. By depositing mixed monolayers of lipid and protein at the air-liquid interface on a Langmuir trough, a monolayer that represents the fluidity and outer surface of a membrane can be achieved. Monolayers of the anionic lipid DPPG and outer membrane protein F (OmpF) from E. coli have been successfully deposited and characterised [2]. Whilst these monolayers model the negative charge characteristics and fluidity of a bacterial outer membrane, DPPG is not a representative lipid of the outer membrane surface. This work has been extended to make a more representative outer membrane surfaces by using lipopolysaccharide (LPS) as the lipid component. Monolayers of LPS and OmpF were deposited onto an aqueous surface using a vesicle rupture method first described by Schindler and colleagues [3]. The layers were characterised using neutron reflectometry. The ability to discriminate between hydrogen (a weak scatter) and its isotope deuterium (a strong scatter) in neutron scattering makes neutron reflectometry a powerful tool for probing the layers along the axis perpendicular to the plane of the membrane. Production of deuterated versions of the molecules to be studied allows the lipid, protein 31 Biographies and Abstracts Sunday 4 December - Session 2

Session 2 – Theatre 2 identify a large overall reaction barrier, making the closed-shell species fulvenallene approximately as 2.1.1 1:15pm – 1:45pm stable as its open-shell parent (C7H7) and daughter (C7H5) radicals. Fulvenallenyl Isomerization and Decomposition decomposition proceeds via a complex reaction Chemistry of C7Hn (n = 5, 7) mechanism, forming the i/n-C5H3 (+ HCCH) and Radicals C3H3 (+ C4H2) RSRs as the major products. The theoretically proposed reaction products are Gabriel da Silva consistent with products identified in threhold Chemical and Biomolecular Engineering, The University of photoionization mass spectra for C7H5 radical Melbourne, Parkville 3010, Australia pyrolysis obtained using VUV synchrotron Biography radiation. The C7H5 energy surface can also be accessed via the reverse C5H3 + C2H2 and C3H3 Dr. Gabriel da Silva is a Lecturer in the Department + C4H2 reactions, as well as the near-barrierless of Chemical and Biomolecular Engineering at the reactions of several C7H4 polyynes with H, University of Melbourne. After completing a Ph.D. reactions which are, again, of interest to in Chemical Engineering at the University of combustion scientists and astrochemists. Finally, Newcastle, Gabriel worked as a postdoctoral incorporating the theoretical results presented scholar in Chemistry and Enviornmental Science here into a detailed kinetic model for toluene at NJIT, before moving to Melbourne in 2007. pyrolysis is shown to result in significant Abstract improvements in predicted radical concentrations, as well as pointing to a role for fulvenallenyl in PAH Benzyl is a cyclic C7H7 resonance-stabilized chemistry. radical (RSR) that is widely encountered in flames and in numerous other reacting systems. In combustion, reaction chemistry of the benzyl radical plays a key role in the oxidation of aromatic 2.1.2 1:45pm - 2:00pm fuels (such as toluene) and in the formation of Cross-Strand Disulfides - Poised to polycyclic aromatic hydrocarbon (PAH) pollutants and soot particles. Computational chemistry and Act statistical reaction rate theory have been used to Naomi L Haworth1, Merridee A Wouters2 model the mechanism and kinetics of benzyl 1 School of Life and Environmental Sciences, Deakin University, radical decomposition, suggesting that the Geelong, Victoria, 3217, [email protected] predominant reaction products are the C7H6 2 School of Life and Environmental Sciences, Deakin University, species fulvenallene (+H) and the RSR Geelong, Victoria, 3217, [email protected] cyclopentadienyl (+ HCCH). Benzyl can also Biography isomerize to form the RSRs tropyl and vinylcyclopentadienyl; the latter is almost as stable Dr Haworth completed her BSc (Hons) in as tropyl but much less widely known. Chemically Chemistry and Quantum Physics at the University activated bimolecular reactions on the C7H7 of Melbourne. Her PhD in Theoretical Chemistry surface, relevant to combustion and atmospheric followed. This was under Dr George Bacskay at chemistry, will also be discussed. The effect of the University of Sydney and focussed on highly methyl substitution in benzyl (resulting in C8H9 accurate calculations of the thermochemistry of methyl-benzyl radicals) is also examined. small molecules. After a post-doc in the same field with Professor Leo Radom, she changed direction The benzyl decomposition product fulvenallene is to look at quantum chemical and biophysical shown to readily decompose at flame studies of proteins. This has included a Humboldt temperatures to yield the fulvenallenyl radical Fellowship under Prof Tim Clarke at Erlangen and (C7H5), a novel RSR that shares properties of her current position at Deakin University in cyclopentadienyl and propargyl. Rate constant Melbourne. calculations for fulvenallenyl decomposition 32 Biographies and Abstracts Sunday 4 December - Session 2

Abstract disulfide is responsible for the reduction of ribonucleotides to deoxyribonucleotides and is Cross-strand disulfides (CSDs) link cysteine (Cys) therefore essential for all life.(3) residues across adjacent strands of b-sheets. As 1. Richardson, JS (1981) Adv. Protein Chem. 34, 167. the strands are already linked by H-bonding, CSDs 2. Wouters, MA, George, RA, Haworth, NL (2007) Curr. appear at best to be redundant. Initially the Prot. Pept. Sci. 8, 484. formation of such disulfides was predicted to be 3. Eriksson, M, et al. (1997) Structure 5, 1077. forbidden, producing too much strain in the protein fold.(1) Nevertheless, CSDs do exist in nature.(2) As disulfides in strained environments have the potential to be involved in redox processes, CSDs 2.1.3 2:00pm – 2:15pm may perform important biological roles. Computational Design of Metal- There are three protein environments in which a Based Systems for the CSD can form. In antiparallel b-sheet, the two Cys can be in a non-H-bonding site (aCSDn) or in an Functionalization of Small Molecules H-bonding site (aCSDn). CSDs can also be found of Synthetic Interest in parallel b-sheet (pCSD). Germán E Cavigliasso1, Robert Stranger1, Almost all CSDs adopt one of two disulfide Brian F Yates 2 conformations: the right-handed staple (RHSt) and 1 Research School of Chemistry, Australian National University, the left-handed saddle/cis (LHC). When the Cys Canberra, Australia residues are involved in H-bonding across the 2 School of Chemistry, University of Tasmania, Hobart, Australia b-ladder (aCSDhs) an LHC conformation is usually Biography seen, whereas when the Cys do not form H-bonds with their b-partners (aCSDns) an RHSt Germán E Cavigliasso is currently a research conformation is almost always formed. In pCSDs, fellow and lecturer at the Australian National only one Cys forms H-bonds across the b-ladder University, with principal interests in computational while the other is non-H-bonding. This results in a chemistry and transition metal systems. He carried mix between RHSt and LHC conformations. out undergraduate studies in engineering, physical, and chemical sciences in Argentina, and The CSD types and conformations interact postgraduate and doctoral work in computational differently with the surrounding b-sheet. chemistry at the University of British Columbia, the Antiparallel b-sheets have positive sheet twist and University of Hull, and the University of Cambridge. shear. Parallel sheets also have positive twist but He was a postdoctoral fellow at the Australian are not sheared. aCSDns with RHSt National University and University College London. conformations generate positive twist and shear between the two Cys. The values match well with Abstract the natural sheet deformation, thus condensation Cleavage of cyanide is more difficult to achieve of these disufides does not cause significant compared to dinitrogen and carbon monoxide, additional strain. In contrast, aCSDhs with LHC even though these species contain triple bonds of conformations generate positive twist but negative greater strength. In this work, we have used shear. The sheet must therefore experience computational methods to investigate significant disruption to allow the disulfide to form. thermodynamic and mechanistic aspects of the This involves buckling and tilting of the b-strands C-N bond cleavage process in [L3M-CN-M’L3] as well as breaking of H-bonds in some cases. systems consisting of a central cyanide unit bound pCSDs of either conformation generate positive in an end-on fashion to two terminal metal twist as well as large positive shear. Thus oxidation tris-amide complexes. The general structural, of pCSDs also results in significant sheet strain. bonding, and thermochemical trends across the One of the most important CSDs in nature is an transition metal series investigated indicate that aCSDh found in ribonuclease reductases of all the systems exhibiting the greatest degree of C-N organisms (including viruses). This highly strained activation, and most favourable energetics for C-N 33 Biographies and Abstracts Sunday 4 December - Session 2

cleavage, also possess the most favourable Biography electronic properties, namely, a close match Evan Robertson studied for his PhD with Don between the relevant p-like orbitals on the McNaughton at Monash university, before a 5 year metal-based and cyanide fragments. Therefore, post-doctoral stint with John Simons at the metal-based systems with high-lying dp orbitals University of Oxford. He returned to Monash are best suited to C-N cleavage. In terms of University, working first as an ARC fellow from chemical periodicity, these systems can be 2001 and then as lecturer from 2006. In 2009, he identified as the heavier members within a group moved to La Trobe University where he has and the earlier members within a period. As a continued to pursue his research interests as a consequence, Mo complexes (which under colour blind spectroscopist. experimental conditions have been successfully used for N-N bond scission in dinitrogen, but have Abstract failed in the case of cyanide) are not well suited to IR spectroscopy, with its exquisite sensitivity to cleaving the C-N bond, whereas the Ta analogues molecular structure and the intramolecular are the most favourable systems and should, in bonding environment, is ideally suited to principle, be capable of cleaving cyanide under investigating a range of chemical and physical relatively mild conditions. An important conclusion problems. Some diverse applications arising from from this work is that a successful strategy for specialised techniques used in our research group achieving cleavage of multiply-bonded, and will be highlighted: relatively unreactive, molecular fragments, may lie in tuning the electronic structures and orbital interactions by judicious choice of metal sites and ligand groups.

1. Conformational studies of neurotransmitters have been conducted using IR-UV ion depletion technique experiments based on nanosecond pulsed lasers. E.g. Conformer-selective IR spectra measured for amino-p-phenethylamine (APEA) allow the two most populated conformers to be unambiguously identified as those having a gauche arrangement of the side chain which 2.1.4 2:15pm – 2:30pm facilitates an NH…p type hydrogen bond. Infrared Spectroscopy: from The pharmaceutical tranylcypromine is another Conformers to Clouds subject for these studies. Evan G Robertson1, Isabella Antony Lobo1, Chris Medcraft2, Chris Thompson2, Don McNaughton2, Dominique Appadoo3. 1 Department of Chemistry, La Trobe University, Bundoora, Victoria, 3086. [email protected], ialobo@student. latrobe.edu.au, 2 School of Chemistry, Monash University, Victoria, 3800. chris. [email protected], [email protected], Donald. [email protected] 3 Australian Synchrotron, Blackburn Rd, Clayton, Victoria 3168, 2. Rotationally resolved, high resolution FTIR Australia. [email protected] spectroscopy has been applied to molecules of 34 Biographies and Abstracts Sunday 4 December - Session 2

atmospheric relevance such as CFC pollutant dichlorodifluoromethane (R12) or interstellar 2.1.5 2:30pm – 2:45pm interest such as propynal. Some samples requires cooling in order to obtain spectra suitable for Photodetachment of Small Dianions: rovibrational analysis, and a specialised collisional Adventures in Mass and Charge cooling cell has been employed to this end. Stephen J. Blanksby1, Celli Lloyd1, Measurements in the far-IR region benefit 1 1 considerably from synchrotron source radiation. Pramesh I. Hettiarachachi , Benjamin B. Kirk , Adam J. Trevitt1 1. ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, School of Chemistry, University of Wollongong NSW, Australia. Biography Dr Blanksby received his PhD from the University of Adelaide (1999) in the field of organic mass spectrometry before undertaking postdoctoral research at the University of Colorado (Boulder) in gas phase ion chemistry and spectroscopy. He returned to Australia in 2002 to commence his academic appointment at the University of Wollongong. Abstract 3. Atmospheric aerosols scatter and absorb radiation, influence cloud formation and play a role The advent of electrospray ionisation mass in heterogeneous chemical reactions in the spectrometry has allowed the routine generation of atmosphere, affecting the concentration and multiply charged anions. Coupling of electrospray distribution of atmospheric trace gases. Also, from ionisation sources with negative ion photoelectron the perspective of climate science and modelling spectroscopy has given deep insight into the the far IR region is very important yet has been intrinsic stabilisation of dianions; most notably relatively little studied. Combining these two characterisation of the contribution of the reverse elements, a collisional cooling cell capable of Coulomb barrier to electron binding in such generating aerosols has been modified from the systems [1]. Another related but less well design of Bauerecker to extend its optical range understood phenomenon is the observation of into the far-infrared where the synchrotron source zero-kinetic energy electrons arising from the has the greatest advantage over thermal sources. photodetachment of small dicarboxylate dianions. This unique facility has been used to measure the Intriguingly, this electron population is found to be first far IR spectra of water aerosols, accessing largely independent of both (i) the energy of the spectral bands with implications that extend to incident photon (provided it is greater than the non-terrestrial environments. electron detachment threshold) and (ii) the separation of the charged moieties (e.g., it is observed for a range of dicarboxylate dianions of the form -O2C(CH2)nCO22-, where n ≥ 2). It has been suggested that following photodetachment of the first electron the nascent radical anion undergoes facile free radical decomposition resulting in thermal ejection of the second electron and stable even-electron neutrals (e.g., alkenes and carbon dioxide). One exception to this pattern has been noted. The photodetachment of acetylene dicarboxylate dianion (O2CCCCO2•-) 35 Biographies and Abstracts Sunday 4 December - Session 2

does not give rise to zero-kinetic energy electrons suggesting that the corresponding radical anion is 2.1.6 2:45pm – 3:00pm stable on the timescale of the experiment. We have recently modified an electrospray ionisation Laser-Based Formation and linear ion-trap mass spectrometer Properties of Metal Nanoparticles in (ThermoFinnigan LTQ) to allow irradiation of Aqueous Solution mass-selected ions with both fixed frequency (Continuum, Minilite II) and tuneable (GWU Mark A. Buntine1,2, Yuen-Yang Fong2, Jason Versascan) laser sources. Using this platform we R. Gascooke3, Gregory F. Metha2, Hugh Harris2, have photodetached a wide range of dicarboxylate Ashley Mulder1, Aidon Slaney1, Sean Long1, Franca dianions and, by measuring the mass-to-charge Jones1, Max Massi1, Mark Ogden1, Bruce Cowie4, ratio of the resulting ions, found that Lars Thompson4 decarboxylation and subsequent free radical 1 Department of Chemistry, Curtin University, GPO Box U1987 rearrangements of the resulting radical anions is Perth WA 6845 2 School of Chemistry and Physics, The University of Adelaide, facile. Consistent with predictions based on Adelaide SA 5005 photoelectron spectroscopy, the acetylene 3 School of Chemical and Physical Sciences, The Flinders dicarboxylate dianion is the one of a limited University of South Australia, GPO Box 2100 Adelaide SA 5001 number of systems thus far identified where an ion 4 Australian Synchrotron, 800 Blackburn Road, Clayton VIC 3168 corresponding to the residual radical anion is Biography detected (m/z 112 in the Figure below). Isolation of this species for varying increments of time reveals Mark Buntine undertook undergraduate studies at its unimolecular decomposition via loss of carbon Monash University in Melbourne, Australia, and his dioxide (to form m/z 68) over several hundred Ph.D. with Richard Zare at Stanford University, milliseconds. The unique stabilisation of this radical graduating in 1992. He undertook postdoctoral anion relative to other aliphatic and even aromatic studies with Mark Johnson at Yale University, systems will be discussed along with results from before commencing an independent academic recent investigations of photodetachment from career at The University of Adelaide in 1994. He amino acid and small peptide-based dianions moved through the ranks to become a full where intact radical anions have also been professor in 2007, and was Head of Chemistry observed. from 2003. In 2009 Buntine moved to Curtin University in Perth where he is Head of the Chemistry Department and maintains an active research program focussed on the use of liquid beam methodologies to explore the molecular dynamics of liquid-vapour phase transitions via electronic spectroscopy. More recent experimental work has focussed on exploring the mechanistic aspects of the in situ laser-based production of metal nanoparticles in aqueous solution. Buntine is a former Chair of the RACI [1] WANG X. B. and WANG L. S., Photoelectron Spectroscopy of Physical Chemistry Division and President of the Multiply Charged Anions. Annual Review of Physical Chemistry, 2009. 60: p. 105-126. South Australian Branch. He is currently President-Elect of the RACI and serves on the Executive Committee of the Australian and New Zealand Society for Mass Spectrometry. Abstract We report on the production and time evolution of metal nanoparticle optical properties and size distributions as a function of laser irradiation in 36 Biographies and Abstracts Sunday 4 December - Session 2

pure water samples and in the presence of anionic parental strands must be separated ahead of the and cationic surfactants and ‘encapsulation’ catalytic elongation of the complementary ligands. Our investigations provide a mechanistic daughter strands. We have investigated the DnaB insight into the laser-induced formation kinetics helicase enzyme responsible for this strand involved in the in situ metal nanoparticle separation in Gram-positive bacteria and the DnaI production, as well as the electronic structure of protein which complexes with DnaB to assist in the surface atoms. Early studies explored the role loading of the helicase onto parental DNA. of surfactant type and concentration on the Differential deuterium labelling and quasielastic longer-term stability of metal nanoparticles. More neutron spectroscopy (QENS) with an instrument recent studies employing ligands to encapsulate sensitive to hydrogen motions at time scales of the nanoparticles highlight how the electronic ~10 ps was used to probe the dynamics of DnaB, structure of the particle surface can be DnaI and the DnaB-DnaI complex. In this manipulated. Implications of this work in a variety incoherent scattering technique, the deuterated of possible application areas will be discussed. protein is effectively invisible and the dynamical contribution of each protein to the complex can be isolated. Similarly, solvent contrast variation and Session 2 – Main Theatre deuterium labeling are planned for measurement of the shape-dependent coherent small angle- 2.2.1 1:15pm – 1:30pm neutron scattering (SANS) of these proteins in solution, to allow separation of the structural Structure and dynamics of a contribution of each protein within the complex. To replisomal macromolecular complement these SANS experiments, we have assembly performed synchrotron small-angle X-ray scattering (SAXS) in the presence and absence of Flynn R. Hill1, Charikleia Ioannou1, Marek M. nucleotide cofactors to probe conformational Koza2, Agata Rekas3, Peter J. Holden3, Nigel M. transitions of the helicase ATPase cycle. Kirby4, Kathleen Wood5, Nicholas E. Dixon1, Moeava Tehei1,6, The helicase shows high elasticity within the fast 1 School of Chemistry, University of Wollongong, Wollongong, motion time-scale investigated, while its solution NSW. small-angle scattering suggests a structure with 2 Institut Laue Langevin, Grenoble, France. low conformational flexibility at the whole-domain 3 National Deuteration Facility, Australian Nuclear Science and level and a narrower central channel than is Technology Organisation, Menai, NSW. present in the crystal structure. Taken together, 4 Australian Synchrotron, Clayton, VIC. our results suggest that fast small-scale motions of 5 Bragg Institute, Australian Nuclear Science and Technology Organisation, Menai, NSW. residues lining the DnaB central channel through 6 Australian Institute of Nuclear Science and Engineering, Menai, which DNA is fed are responsible for its rapid NSW. translocation, rather than large-scale Biography conformational transitions. These results and others concerning the mechanism of helicase Flynn is a PhD student at the University of loading will be presented along with an Wollongong’s School of Chemistry working on introduction to the biophysical techniques proteins involved in bacterial DNA replication. He is involved. co-supervised by Prof Nick Dixon and Dr Moeava Tehei. Abstract The replication of genetic material for passing down from parent to progeny is the most essential process for the continued existence of life on Earth. Double-stranded DNA is the genetic material in the majority of lifeforms and the two 37 Biographies and Abstracts Sunday 4 December - Session 2

is the adsorption of fibronectin, a major cell 2.2.2 1:30pm – 1:45pm adhesion molecule which binds to the ECM and is critical for mediating cellular interactions with our Resolving Single Molecule materials. The presence of ECM and/or accretion Fibronectin Interactions with of cell adhesion molecules at these polymer Conducting Polymer Interfaces surfaces are very important for conditioning the using Atomic Force Microscopy electrode-cell interface to promote favourable interactions such as intimate contact with nerve Michael Higgins, Amy Gelmi, Gordon cells while avoiding unwanted foreign body Wallace responses. Intelligent Polymer Research Institute (IPRI), University of Wollongong. To understand the interaction of fibronectin with conducting polymers, we have functionalized Biography Atomic Force Microscopy (AFM) probes to directly Dr Michael Higgins is an ARC Australian Research measure the interaction forces between fibronectin Fellow in the Intelligent Polymer Research Institute, and conducting polymers-ECM (hyaluronic acid University of Wollongong. Dr Higgins’s main and chondroitin sulfate) composites. We will interest is on the application of Atomic Force demonstrate the use of in situ electrochemical Microscopy to biological systems, including living AFM to study the fibronectin-polymer interaction in cells, model lipid membranes, single ligand- response to electrical stimulation applied through receptor interactions, individual protein unfolding the polymer. The presentation will highlight several and fundamental surface-force interactions. He major findings including the ability to resolve single has unique skills in instrument development, probe fibronectin protein interactions with the polymer. modifications and their use in imaging and probing We will show differences in the conformation, biomolecular and cellular interaction forces. unfolding force profiles and binding probabilities of the protein as a function of the polymer surface Abstract chemistries. The ability to reversibly modulate the In this presentation, we focus on biomedical fibronectin adhesion by applying electrical applications involving the emerging use of stimulation to the polymer electrode will also be conducting polymers as electrodes for controlling presented. We will finally give insight into the in vitro cell culture systems (e.g. enhanced cell possible mechanisms and implications of the proliferation and differentiation) or in vivo fibronectin-conducting polymer interactions. implantation for neural prosthesis applications. Conducting polymers represent a new generation of neural electrodes that can uniquely operate by 2.2.3 1:45pm – 2:00pm simultaneously delivering bioregulative cues (e.g. expulsion of drugs) and electrical stimulation. For Engineering new catalytic activities example, neurite outgrowth on these polymers can in enzymes through modifying the be dramatically enhanced by applying a voltage to conformational landscape: modulate the redox state of the polymer. At present, the underlying mechanisms for the experimental and theoretical cell-material interactions are unknown and require insights extensive characterization in order to develop 1 these polymers for use as implantable electrodes Colin J Jackson and drug release devices. 1 Research School of Chemistry, Australian National University, ACT, 0200, [email protected] We have recently incorporated extracellular matrix (ECM) components into a conducting polymer with Biography the aim of improving electrode biocompatibility Colin Jackson received a Bsc (Hons) in through the exposure of RGD peptide cell binding biochemistry from the University of Otago, New regions. Another important focus of our research Zealand, before completing his PhD at the 38 Biographies and Abstracts Sunday 4 December - Session 2

Australian National University. From 2008 he worked at the CSIRO as a research team leader. 2.2.4 2.00pm – 2.15pm He has recently finished a Marie Curie research fellowship at the Institut de Biologie Structurale in Towards ab initio Refinement of Grenoble, France where he has continued to use Protein X-ray Crystal Structures: laboratory evolution and structural biology to Interpreting and Correlating understand the how new catalytic functions can Structural Fluctuations evolve in enzymes. He now leads an independent research group at the Australian National Jeffrey R. Reimers3,Olle Falklöf1, Charles University that uses a range of techniques to Collyer2, investigate molecular evolution and catalysis. 1 School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia, and Department of Chemistry, Abstract The University of Gothenburg, Sweden 2 School of Molecular Bioscience, The University of Sydney, Conformational plasticity is known to be an integral Sydney, New South Wales 2006, Australia aspect of enzyme function, allowing enzymes to 3 School of Chemistry, The University of Sydney, Sydney, New meet the different demands of substrate binding, South Wales 2006, Australia catalysis and product release. Now that advances in computational and experimental structural Biography biology has made characterization of Jeffrey Reimers studied spectroscopy under Ian conformational fluctuations considerably more Ross, thermodynamics under Bob Watts, and accurate, we seek to understand how semiclassical dynamics under Eric Heller and Kent conformational landscapes can be engineered to Wilson before starting his career as a research suit our needs as designer enzymes. The bacterial scientist at The University of Sydney in 1985. Since phosphotriesterase serves as an excellent model then he has worked extensively with Noel Hush system to study conformational sampling: it and Max Crossley studying molecular electronics, catalyzes a simple one-step (SN2) hydrolysis of a natural and artificial photosynthesis, and chemical phosphotriester, it has been extensively theory, establishing an interdisciplinary research characterized and a large library of mutant team studying biochemical processes, scanning- enzymes is available. Our results suggest that tunnelling microscopy, quantum chemistry, the mutations many angstroms from the active site quantum mechanics of electron-vibration can modulate activity by changing the relative interactions, nanoparticle and surface structure, energies of different conformations, thereby quantum computing, and consciousness changing the populations of states associated with research. His research has received many different steps in the catalytic cycle. Furthermore, distinctions including the award of H.G. Smith the sequence of mutations that change the Medal of the RACI and admission as a Fellow of function of phosphotriesterase to an arylesterase the Australian Academy of Science. involves an initial mutation within the active site that generates a rare, but highly efficient catalytic Abstract conformation, followed by a series of outer-shell The refinement of protein crystal structures mutations that fine-tune the free-energy landscape currently involves the use of empirical restraints to stabilize this conformation. and force fields that are known to work well in many situations but nevertheless yield structural models with some features that are inconsistent with detailed chemical analysis and therefore warrant further improvement. Ab initio electronic structure computational methods have now advanced to the point at which they can deliver reliable results for macromolecules in realistic times using linear-scaling algorithms. The replacement of empirical force fields with ab initio 39 Biographies and Abstracts Sunday 4 December - Session 2

methods in a final refinement stage could allow new structural features to be identified in complex 2.2.5 2.15pm – 2.30pm structures, reduce errors and remove computational bias from structural models. In Density Functional Theory contrast to empirical approaches, ab initio Calculations of Novel Silicon refinements can only be performed on models that Nanosheets obey basic qualitative chemical rules, imposing constraints on the parameter space of existing Michelle J.S. Spencer1, Tetsuya Morishita2, refinements, and this in turn inhibits the inclusion Masuhiro Mikami2, Ian K. Snook3, Yusuke of unlikely structural features. Here we focus on Sugiyama4, Hideyuki Nakano4 methods for determining an appropriate ensemble 1 Department of Chemistry, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Victoria 3086, Australia of initial structural models for an ab initio X-ray [email protected] refinement, modeling as an example the high- 2 Nanosystem Research Institute (NRI), National Institute of resolution single-crystal X-ray diffraction data Advanced Industrial Science and Technology (AIST), Central 2, reported for the structure of lysozyme (PDB entry 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan, [email protected] “2VB1”). The AMBER force field is used in a Monte 3 Applied Physics, School of Applied Sciences, RMIT University, Carlo calculation to determine an ensemble of 8 Melbourne, Victoria 3001, Australia structures that together embody all of the partial 4 Toyota Central R&D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi atomic occupancies noted in the original 480-1192, Japan refinement, correlating these variations into a set of Biography feasible chemical structures while simultaneously retaining consistency with the X-ray diffraction Dr Spencer is leader of the computational data. Subsequent analysis of these results materials chemistry group at La Trobe University. strongly suggests that the occupancies in the Her expertise is in using density functional theory empirically refined model are inconsistent with calculations, and ab initio molecular dynamics protein energetic considerations, thus depicting simulations to investigate the chemistry of a wide the 2VB1 structure as a deep-lying minimum in its variety of materials. In particular her research optimized parameter space that actually embodies focuses on surface reactions of metals, oxides and chemically unreasonable features. Indeed, semiconductors, with an emphasis on density-functional-theory calculations for one nanomaterials which have applications as gas specific nitrate ion with an occupancy of 62% sensors and electronic devices. indicate that water replaces this ion 38% of the Abstract time, a result confirmed by subsequent crystallographic R-factor analysis. It is foreseeable Silicon is one of the most important elements is that any subsequent ab initio refinement of the our current society, forming the basis of most whole structure would need to locate a globally semiconducting electronic devices. As the drive improved structure involving significant changes to intensifies to enhance our current technological 2VB1 which correct these identified local structural capabilities and miniaturize device sizes, it is inconsistencies. imperative to find materials and structures that meet the new demands. Nanosheets of silicon are one of the more recently discovered nanostructured morphologies (see for example [1,2]). The unique properties of these quasi 2D materials make them ideal for a variety of applications, including electronic devices, batteries and sensors. In order for their full potential to be realised their properties and structural details need to be determined. We are using density functional theory calculations to provide critical information about the structure 40 Biographies and Abstracts Sunday 4 December - Session 2

and chemistry of clean and functionalised nanosheets (see Fig. 1). Such information is being 2.2.6 2:30pm – 2:45pm used in conjunction with experimental synthesis [1,3] to tailor the growth and development of these Stable Solid Supported Membranes materials. to probe Membrane-Protein Interactions Ingo Koeper1 1 Flinders University, School of Chemical and Physical Sciences, GPO Box 2100, Adelaide, SA 5011, [email protected]. au Biography Ingo Koeper studied chemistry at the University of Dortmund. In 2002 he received his PhD from the Fig. 1. Phenyl modified Si nanosheet [6]. University of Paris VIIn 2002 he joined the Our calculations have shown that the structure of Materials Science Department at the Max Planck clean silicon nanosheets changes as a function of Institute for Polymer Research, Mainz, Germany. thickness. For very thin Si(111) oriented After one year as a post-doc, he became a project nanosheets, we have discovered a novel surface leader, leading an independent research team reconstruction classified as Si(111)-2x2 that forms working on biofunctional surfaces. on the nanosheet surface layers [4]. Functionalising In September 2009, he followed a call to become the nanosheet surface with different atomic or lecturer in the School of Chemical and Physical molecular species has also resulted in varying Sciences at Flinders University, Adelaide, Australia structural and electronic properties. In particular, by varying the surface termination or substitutional Abstract dopant [5], the nanosheet can be changed to a The tethered bilayer membrane has been shown p- or an n-type semiconductor. For phenyl to provide an ideal platform to study membrane modified nanosheets [6] our calculations have related processes. The architecture consists of a shown that this material retains the sp3 structure lipid bilayer, where the proximal leaflet is covalently after functionalisation, resulting in a wide (direct) coupled to a solid substrate via a spacer unit. The band gap. Overall these novel materials possess solid substrate allows for the use of various the unique characteristic that the electronic surface analytical techniques such as surface properties can be easily altered by exchanging the plasmon spectroscopy, impedance spectroscopy, molecules or atoms that functionalise the neutron reflectometry, quartz crystal microbalance nanosheet. or atomic force microscopy. 1. Y. Sugiyama, H. Okamoto, T. Mitsuoka, T. Morikawa, K. Nakanishi, T. Ohta, H. Nakano, J. Am. Chem. Soc. 132 (2010) We have performed extensive structural 5946. investigations of the membrane and probed the 2. T. Morishita, K. Nishio, M. Mikami, Phys. Rev. B 77 (2008) influence of the molecular structure of the lipids 081401(R). 3. H. Okamoto, Y. Kumai, Y. Sugiyama, T. Mitsuoka, K. Nakanishi, used on the overall membrane structure and its T. Ohta, H. Nozaki, S. Yamaguchi, S. Shirai, H. Nakano, J. Am. functionality. Chem. Soc. 132 (2010) 2710. 4. T. Morishita, M.J.S. Spencer, S.P. Russo, I.K. Snook, M. Mikami, Furthermore, the platform has been used to probe Chem. Phys. Lett. 506 (2011) 221. the function of embedded membrane proteins, 5. T. Morishita, S.P. Russo, I.K. Snook, M.J.S. Spencer, K. Nishio, e.g. ion channels as well as the interaction of M. Mikami, Phys. Rev. B 82 (2010) 045419. proteins with the lipid bilayer. Here, the tethered 6. M.J.S. Spencer, M. Morishita, M. Mikami, I.K. Snook, Y. Sugiyama, H. Nakano, Phys. Chem. Chem. Phys. 13 (2011) membrane architecture has proven to provide a 15418. very robust system, allowing extensive systematic studies.

In this presentation, I will summarize finding on the 41 Biographies and Abstracts Sunday 4 December - Session 2

interaction between small globular proteins and abstract hydrogen from (deoxy)ribose ring, various lipid membrane of different composition as well as pathways are suggested for its interaction with the highlight some new finding on the effect of small base moiety: addition to double bonds, molecules on the membrane structure and abstraction of hydrogen atoms from both ring function. atoms and substituents, and finally sequential electron proton transfer.8 These mechanistic

pathways were intensively investigated both 2.2.7 2:45pm – 3:00pm experimentally and theoretically (Monte Carlo simulations and quantum chemical calculations), Directions and Results of OH Attack however the resulting trends in site reactivity in on Nucleic Acids: a Theoretical sugars and in bases are often quite different.9 Moreover, to the best of our knowledge, there is Study no evidence in literature for the high-level Ganna Gryn’ova, Michelle Coote computational study of the kinetics of sugar radical formation, and available theoretical studies on Biography bases are conducted with either insufficiently PhD Candidate accurate methodology or inconsistent models. ARC Centre of Excellence for Free-Radical Present study focuses on the kinetics and Chemistry and Biotechnology, Research thermodynamics of the OH• attack on DNA/RNA. We apply two levels of modelling – free sugars and School of Chemistry, Australian National bases, as well as nucleotide 3’,5’-diphosphates, University, Canberra, ACT 0200, Australia and use G3(MP2)-RAD level of theory. Our results Phone: +61 2 6125 5411 E-mail: agrynova@rsc. reveal a number of interesting trends, including anu.edu.au remarkable correlation between kinetics, thermodynamics and electronic structure of Personal History attacked substrates (for example, see Fig. 1). 2004-2008 B.Sc. in chemistry at the Comparison of the obtained site reactivity trends Dnepropetrovsk National University, Ukraine with the experimental/MD ones gives a deeper insight into the protective mechanisms that nature 2008-2009 M.Sc. in chemistry at the applies. Dnepropetrovsk National University, Ukraine Since 2010 Ph.D. candidate in chemistry at the Australian National University Research interests: computational chemistry, mechanisms of polymer/biopolymer degradation and their stabilisation Abstract Radiation damage to cellular nucleic acids is a major deleterious event resulting in a cascade of harmful consequences. Sources of such damage are very diverse, however hydroxyl radical, being the most abundant and extremely reactive, is considered to be one of the main degradation Fig. 1 - Calculated reaction Gibbs free energies (kJ mol-1, aqueous agents.7 solution, 298.15 K) and rate constants (logarithms) for the reactions of hydroxyl radical with free pyrimidine bases. Experimental studies show, that hydroxyl radical

reacts with DNA/RNA bases at almost diffusion controlled rates, and approximately 5-10 times slower with the sugar moiety. Whereas it can only 42 Biographies and Abstracts Sunday 4 December - Session 2

Keynote Session substrate, inhibitor etc.) bound to such a protein is often much less certain.1 Electrostatics will often - Main Theatre determine the interaction between a protein and its ligand but are generally ignored in structure K.4 4:20pm – 4:50pm refinement. In other cases there is evidence of Using Theory to Reconcile systematic bias in how data is interpreted. The variation in the area per lipid in theoretical Experiment: The Search for calculations of membrane systems is much less Certainty in an Uncertain World than the variation in the experimental data on which they are based.2 This is not only a problem 1 Alan E. Mark , for experimentalists but represent a fundamental 1 School of Chemistry and Molecular Biosciences (SCMB) and Institute for Molecular Biosciences (IMB), University of challenge to theoreticians attempting to validate Queensland, Brisbane, QLD 4072, Australia. Email: a.e.mark@ computational models.3 The talk will illustrate how uq.edu.au the models we use can bias our interpretation of experimental data and how atomistic simulations Biography can be used to identify and correct common Professor Alan Mark originally studied Chemistry/ errors is in structural models of protein ligand Biochemistry at Sydney University. He obtained his complexes. Ph.D in physical biochemistry at the JCSMR, ANU. 1. Malde, A.K. and Mark, A.E. (2011) Challenges in the He went on to hold positions at RSC, ANU, determination of the binding modes of non-standard ligands in X-ray crystal complexes. J. Comp. Aided Mol. Des. 25, 1-12. University of Groningen, The Netherlands and at 2. Poger, D. and Mark, A. E. (2010) ETH-Zurich, Switzerland. In 1998 he was On the Validation of Molecular Dynamics Simulations of Saturated appointed Prof. Molecular Simulation University of and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Groningen. In 2005 he moved to the University of Comparison with Experiment. Queeensland as a Federation Fellow. His primary J. Chem. Theory Comput. 6, 325-336. 3. Nair, P,C., Malde, A.K. and Mark, A.E. (2011) interests are in understanding the dynamic and Using theory to reconcile experiment: the structural and thermodynamic properties of biomolecular thermodynamic basis of ligand recognition by Phenylethanolamine systems at an atomic level. He is associated with N-Methyl Transferase (PNMT). J. Chem. Theory Comput. 7, the development of the GROMOS and GROMACS 1458-1468 simulation packages as well as the associated force fields. His group have also performed pioneering simulations of a wide range of K.5 4:50pm – 5:10 pm biological phenomena. He was awarded the Ruzicka prize in 1998 for his work on peptide Towards a Unified Picture of Color folding, In 2005 he was awarded an honorary and Photisomerization Behavior in personal Chair at the University of Groningen. Fluorogenic Monomethine Dyes Abstract Seth Olsen1 Despite continuing advances in structural biology it The University of Queensland is still not possible to directly observe the energetic and dynamic properties of individual atoms in Biography biomolecular systems using currently available Seth Olsen was born February 8, 1975 in New experimental techniques. In fact, everything we York City. His early years were spent growing up know (or think we know) regarding biomolecular at a series of US Coast Guard bases distributed systems is to some degree based on a theoretical across the United States; after his father left the or structural model. The question is to what extent service his family settled in Maryland (in the center can these models be trusted? For example, while of the US Atlantic coast). He obtained his BSc the overall structure of a protein may be resolved in with Honors in Physics at the College of William & near atomic detail, the position, orientation and/or Mary in Virginia (Williamsburg, VA, USA), conformation of a small molecular ligand (cofactor, completing his undergraduate thesis in solid state 43 Biographies and Abstracts Sunday 4 December - Session 2

biomolecular NMR spectroscopy. He went on to the photoisomerization reaction can be rationalized obtain his PhD at the Center for Biophysics and and described using a simple resonance-theoretic Computational Biology at the University of Illinois, model that was proposed decades ago to Urbana-Champaign. Seth’s career has been describe the color of charge-resonant dyes[3]. I marked by a strong interdisciplinary focus that will argue that the commonly invoked mechanism spans all three of the natural sciences of Biology, of steric hindrance is incomplete. I will suggest Chemistry and Physics. He has worked in methods of further investigation, all of which departments of chemistry and physics, and proceed naturally from the chemically motivated publishes in journals devoted to biology, chemistry concept of resonance, illustrated above. and physics. His research interests are focussed [1] M. Chalfie, Angew. Chem. Int. Ed. 48 5603 (2009). on the development of models to explain [2] S. Olsen et al., J. Chem. Phys. 130 184302 (2009). molecular photochemical and photobiological [3] S. Olsen, J. Chem. Theory. Comput. 6 1089 (2010). processes - problems that lie at the intersection of [4] S. Olsen et al., J. Chem. Phys. 134 114520 (2011). all three natural sciences. Abstract K.6 5:10pm – 5:30pm Many techniques for biological fluorescence imaging rely on dyes that are non-fluorescent in The roles of membrane deformations

fluid solution (quantum yieldϕ f ~10-5), but become and electrostatics in charged highly fluorescent ( ~1) upon binding to ϕf protein-lipid interactions biomolecules. Interestingly, many of these dyes also share a common charge-resonant electronic Toby W. Allen3,Igor Vorobyov1, Libo Li2, structure, wherein the ground state of the dye can 1 Department of Chemistry, University of California, Davis, One be written as a superposition of Lewis structures Shields Avenue, CA, 95616, USA. [email protected] 2 Department of Chemistry, University of California, Davis, One with opposing bond alternation and formal charge Shields Avenue, CA, 95616, USA. [email protected] localization. A well-known example is the 3 School of Applied Science, RMIT University, GPO Box 2476V, chromophore of the green fluorescent protein[1]: Melbourne, VIC, 3001, Australia; Department of Chemistry, University of California, Davis, One Shields Avenue, CA, 95616, USA. [email protected] Biography Prof. Allen is a computational biophysicist carrying Other dyes for which display both charge- out research into membranes, protein-lipid resonance and binding-dependent fluorescence interactions and ion channel function. His group is enhancement include di- and tri-arylmethanes and known for its contributions to understand how monomethine cyanines. These dyes are venerable charged proteins interact with membranes, and molecules, some of them dating to the dawn of the mechanisms of permeation and selectivity in industrial chemistry itself. ion channels. Prof. Allen received his Ph.D. from the Australian National University, carried out In all these cases, the mechanism of fluorescence postdoctoral work at the ANU and then at Cornell enhancement is attributed to suppression of a University in the USA, after which he became competing double bond photoisomerization Assistant and then Associate Professor at the reaction. In the case of resonant dyes, this raises University of California, Davis. He is the recipient an obvious question: if there are multiple bonding of awards including a National Science Foundation schemes superimposed, which bonds are most Career award (USA), Philippe foundation award likely to twist? (France), Keck Fellowship (USA), Revson In this talk, I will describe how the pathway Fellowship (USA), Alberta Heritage Foundation ambiguity can be addressed with high-level lecturer award (Canada) and several competitive computational quantum chemistry[2]. Furthermore funding and supercomputing grants in the USA. I will show that the electronic structure describing This year he returned to Australia to take up a Vice 44 Biographies and Abstracts Sunday 4 December - Session 2

Chancellor’s Senior Research Fellowship at RMIT Notes University in Melbourne...... Abstract ...... Biological membranes are both the gateways into cells and home to a range of proteins that play ...... essential roles in the body. These membranes ...... exhibit wide-ranging compositions that influence their topology, mechanical and electrostatic ...... properties, which in turn govern protein function ...... and transport. Using molecular dynamics simulations, we have uncovered a new theoretical ...... description of the interactions of charged ...... molecules with membranes, with implications for ...... the actions of antimicrobial and viral peptides, toxins, integral and peripheral membrane proteins...... These studies were motivated by a controversial ...... model of voltage-gated ion channels that assumed lipid-exposed arginine side chain movement, as ...... well as cell biological experiments that inferred ...... small energetic costs for incorporating charged protein groups into membranes, opposing ...... long-standing views. Using trans-membrane ...... protein segment and simple analogue models, we reveal that the process of an ion or charged ...... protein group crossing a membrane is very ...... different to that depicted by traditional membrane models. We demonstrate that the membrane ...... deforms to such an extent that the dehydration ...... energy and the membrane electrostatic (dipole) potential are not determining factors, contrary to ...... prevailing theory. As a consequence, we observe ...... almost identical membrane translocation ...... energetics for a range of charged protein groups, physiological ions, and even ion pairs and ...... zwitterions. We use this insight to make ...... predictions for uncatalysed ion permeation, membrane interactions with highly charged ...... peptides, and the effects of different lipid ...... components (in particular charged lipids and lipids of varying chain length). We also explore the ...... competition of defect-driven and solubility- ...... diffusion mechanisms of permeation to allow for better predictions of membrane transport ...... phenomena...... 45 World class research leadership

Geoff Cohen Professor Infrastructure Governance Peter Campbell Professor Infrastructure Systems Pascal Perez Professor Infrastructure Modelling & Simulation Henry Ergas Professor Infrastructure Economics Andrew McCusker Director, Rail Logistics Research smart.uow.edu.au Biographies and Abstracts World class Monday 5 December - Session 3 Session 3 – Theatre 2 level and provides detail relating to the polymer conformation, aggregation and energy 3.1.1 10:30am – 10:45am redistribution within these films. Many of the research leadership photochemical/photophysical processes that Organic Photovoltaic Materials at occur following excitation of the films occur on the High Spatial and Temporal femtosecond to nanosecond time scales. Resolution Time-resolved emission measurements at these spatial scales can provide an additional level of Trevor A. Smith1 and Xiaotao Hao2 information relating to aggregation of the film 1 Ultrafast and Microspectroscopy Laboratories, School of components and electron-hole separation Chemistry, and ARC Centre of Excellence for Coherent X-Ray dynamics. Science, University of Melbourne, Vic. 3010, trevoras@unimelb. edu.au We will discuss the application of a range of 2 Ultrafast and Microspectroscopy Laboratories, School of high-resolution optical microscopy techniques, Chemistry, and ARC Centre of Excellence for Coherent X-Ray Science, University of Melbourne, Vic. 3010, xhao@unimelb. coupled with emission spectroscopy and ultrafast edu.au time-resolved measurements to elucidate the morphological variability of the characteristics of Biography films of conjugated molecules and polymers. Trevor Smith heads the Ultrafast and Microspectroscopy Labs in the School of Chemistry at the University of Melbourne. He has 3.1.2 10:45am – 11:00am worked previously in laboratories at Imperial College, London and Osaka & Tohoku Universities, Coarse-Grained Modelling of Japan, and held a number of competitive research Morphology and Energy Transfer in fellowships, including an ARC QEII Fellowship. His current research involves the development and Conjugated Polymer Nanostructures application of techniques with femtosecond David M. Huang 5, Ming Chiu1, Kyra N. time-resolution and sub-diffraction limit optical Schwarz2, Scott N. Clafton3, Tak W. Kee4 resolution, and the combination of these two Geoff Cohen 1 School of Chemistry & Physics, The University of Adelaide, SA, regimes. He is also a member of the ARC Centre 5005, [email protected] Professor Infrastructure Governance of Excellence for Coherent X-Ray Science, using 2 School of Chemistry & Physics, The University of Adelaide, SA, ultrafast lasers to generate coherent XUV and soft 5005, [email protected] 3 School of Chemistry & Physics, The University of Adelaide, SA, X-Ray sources for coherent imaging applications. 5005, [email protected] Peter Campbell Abstract 4 School of Chemistry & Physics, The University of Adelaide, SA, 5005, [email protected] Professor Infrastructure Systems The efficiency of photovoltaic devices based on 5 School of Chemistry & Physics, The University of Adelaide, SA, photo- and electro-luminescent polymeric and 5005, [email protected] small molecule materials is critically dependent on Biography Pascal Perez the morphology of the films produced from these molecules. Structures can form from the 10s of Dr David Huang is a Lecturer in Chemistry at The Professor Infrastructure Modelling & Simulation nanometre scale to several microns, dependent on University of Adelaide. He has a BSc (Hons) the materials themselves, the solvent from which degree in Physical Chemistry from the University of Henry Ergas they are cast and the film casting method used. Sydney and a PhD in Theoretical Chemistry from This is particularly the case in bulk heterojunction the University of California, Berkeley, which he Professor Infrastructure Economics electron/hole donor/acceptor blend systems. carried out as a Fulbright Scholar under the supervision of Prof David Chandler. He worked as It is therefore necessary to fully characterise such a postdoc with Prof Lyderic Bocquet at the Andrew McCusker films on the sub-micron scale, and a range of University of Lyon and then with Prof Adam Moule optical microscopy techniques can be applied to at the University of California, Davis, before taking Director, Rail Logistics Research investigate these films. Emission spectroscopic up his current position. information can also be gained at the sub-micron smart.uow.edu.au 47 Biographies and Abstracts Monday 5 December - Session 3

Abstract 5005, [email protected] 5 School of Chemistry & Physics, The University of Adelaide, SA, Self-assembled conjugated polymer 5005, [email protected] nanostructures such as nanoparticles and 6 School of Chemistry & Physics, The University of Adelaide, SA, nanowires show promise in applications like 5005, [email protected] biological imaging and organic photovoltaics. One Biography useful property of these nanostructures is the highly efficient energy transfer that they exhibit Dr Tak W. Kee is a senior lecturer at the University upon photoexcitation. Computational modelling of Adelaide. He received his PhD from the can shed light on the molecular-scale mechanism University of Texas at Austin, USA in 2003. From of energy transfer, but modelling conjugated 2003 to 2006, he was a postdoctoral fellow at the polymers in atomistic detail is not feasible for National Institute of Standards and Technology nanostructures of the size studied experimentally. (NIST) at Gaithersburg, USA. He began his We develop coarse-grained simulation models of position with the University of Adelaide in 2006. two widely used conjugated polymers, MEH-PPV His current research interests include the studies and P3HT, in solution. In the parameterisation of of energy and charge transfer of conjugated these models, collections of atoms from an polymer nanostructures and investigations of atomistic model are mapped on to a smaller molecular processes in naturally occurring number of coarse-grained sites such that the medicinal pigments. He uses time resolved coarse-grained models accurately reproduce the spectroscopic techniques including fluorescence local fluid structure of the atomistic models and upconversion and femtosecond transient retain all relevant molecular details. We use these absorption spectroscopy in his work. models to study the dynamics of self-assembly of Abstract conjugated polymer nanostructures as a function Conjugated polymer nanostructures are attracting of solvent quality and temperature. We investigate significant attentions owing to their applications in the dependence of energy transfer on light emitting devices, fluorescence imaging and experimental conditions and conjugated polymer organic photovoltaics. In this presentation, recent morphology by simulating exciton migration results from a femtosecond fluorescence dynamics upon photoexcitation in the resulting upconversion study on conjugated two polymer nanostructures using a Förster line-dipole nanostructures, nanoparticles and nanowires, will approach. The simulated energy transfer be presented. Conjugated polymer nanoparticles dynamics is compared with time-resolved offer colloidal stability in aqueous solution, good measurements of polarisation anisotropy decay in photostability, and tunable luminescence MEH-PPV and P3HT nanostructures. properties. Conjugated polymer nanowires are elongated nanostructures that provide efficient energy transport over a distance of microns. 3.1.3 11:00am – 11:15am Comparison of the time-resolved fluorescence results of these nanostructures to those of Ultrafast Exciton Dynamics of conjugated polymer in a “good” solvent reveals the Conjugated Polymer Nanostructures dependence of exciton dynamics on polymer conformation. In addition, results on fluorescence 6, Scott N. Clafton1, Kyra N. Tak W. Kee anisotropy are presented to show fluorescence Schwarz2, William R. Massey3, Ming Chiu4, David depolarization of conjugated polymer M. Huang5 nanoparticles and nanowires, which offer further 1 School of Chemistry & Physics, The University of Adelaide, SA, 5005, [email protected] insight into the exciton dynamics. 2 School of Chemistry & Physics, The University of Adelaide, SA, 5005, [email protected] 3 School of Chemistry & Physics, The University of Adelaide, SA, 5005, [email protected] 4 School of Chemistry & Physics, The University of Adelaide, SA, 48 Biographies and Abstracts Monday 5 December - Session 3

solar cell. It is found that in case of ideal 3.1.4 11:15am – 11:30am processing, the heterojunction does not possess particular properties but can be described by the Structural, electronic and transport a-Si:H bulk properties projected onto the actual properties of amorphous/crystalline heterojunction. Based on this conclusion it is silicon heterojunctions possible to comprehend the complex phenomenology of c-Si surface passivation by Tim F. Schulze1,*, Caspar Leendertz1, Lars a-Si:H from the properties of the amorphous Korte1, Nicola Mingirulli1, Bernd Rech1 silicon passivation layer [1]. The principal limit of 1 Helmholtz-Zentrum Berlin, Insitute Silicon Photovoltaics, c-Si surface passivation follows naturally from the Kekuléstraße 5, D-12489 Berlin, Germany metastability inherent to a-Si:H, as does the * corresponding author, e-mail: [email protected] explanation of passivation degradation effects. The Biography amorphous network has the propensity to adapt Tim Schulze was born in Berlin in 1979. He studied upon changes in externally controllable Mechanical Engineering and Physics in Berlin, La parameters like the Fermi energy, which was Laguna (Spain) and Zurich (Switzerland). In 2007, seldom taken into account so far when interpreting he graduated at the Swiss Federal Institute of phenomena of the a-Si:H/c-Si heterojunction. Technology Zurich with a diploma on strongly- Next, the line-up of the electronic bands at the correlated electron physics. Afterwards, he heterojunction is elucidated in device-relevant conducted his PhD work at the Helmholtz-Zentrum a-Si:H/c-Si heterostructures. To this end, a novel Berlin on silicon-based heterojunction solar cells. method combining photoelectron spectroscopy He was awarded a PhD by the Technical University and surface photovoltage measurements is Berlin in 2011. As an Alexander-von-Humboldt developed and employed. It is found that upon visiting fellow he is currently working on widening the a-Si:H optical band gap by photochemical upconversion of photons for solar controlling its hydrogen content, predominantly the cell applications in Timothy Schmidtâ™s group at valence band offset is increasing while the the University of Sydney. conduction band offset stays constant [2]. This Abstract result is consistent with established theories on the a-Si:H electronic structure, but was not Despite the widespread application in diodes and experimentally observed to date. The significance high-efficiency solar cells, fundamental aspects of the valence band offset for solar cell operation concerning the physics of amorphous/crystalline and possible pathways for tailoring the electronic silicon (a-Si:H/c-Si) heterojunctions remain under properties of the heterojunction are discussed. dispute. This e.g. concerns the line-up of the electronic bands, the charge carrier transport Thus, insight is gained in the dependence of across the heterojunction, or the outstandingly heterojunction band line-up, c-Si surface effective passivation of c-Si surface states by passivation, electronic transport and ultimately undoped a-Si:H. solar cell device performance on the structural and electronic properties of the thin a-Si:H layers. In the present study, these aspects are tackled by linking the microscopic properties of thin undoped a-Si:H layers with the resulting behaviour of the a-Si:H/c-Si heterojunction. Employing infrared spectroscopy, spectroscopic ellipsometry, photoelectron spectroscopy and secondary ion mass spectroscopy, the structural, electronic and optical properties of (i)a-Si:H are analysed. Then, these properties are linked with the resulting passivation of c-Si surface states, which limit the obtainable open-circuit-voltage in a heterojunction 49 Biographies and Abstracts Monday 5 December - Session 3

of Science, a Fellow of the Royal Society of 3.1.5 11.30am – 11.45am London, a Foreign Member of the American Academy of Arts and Sciences, and a Fellow of A new understanding of the USA National Academy of Sciences. He has hybridization in terms of bond received many distinguished awards including the strengths and resonance energies RACI Phys Chem Division Medal, the Centenary Medal of the Royal Society of Chemistry, the Prof Noel Hush Flinders and inaugural David Craig Medals of the The University of Sydney Australian Academy of Science, the Welch Prize, and election as Officer of the Order of Australia Biography (AO). Noel Hush was educated at the University of Abstract Sydney from which he graduated as Bachelor and Master of Science in 1946 and 1948, respectively. Ammonia has a HNH bond angle close to that for o After two decades working in the United Kingdom sp3 hybridization rather than the 120 angle o he returned to Sydney in 1971 and became the expected for a planar sp2 structure and a 90 Foundation Professor of Theoretical Chemistry, angle typical of say unhybridized orbitals in BiH3. setting up a new department that had a profound We introduce a simple description of this impact on the development of the fiels in Australia. phenomenon in terms of coupled diabatic He is most known for the theory of electron surfaces representing the two localized potential- transfer processes, a theory developed for wells of ammonia. This approach links to general electrochemical processes and inorganic theories of chemical reaction dynamics including complexes that is now very widely applied proton transfer, aromaticity, and electron transfer. throughout biochemistry and nanotechnology. Standard approaches for interpreting electron- This rapidly attracted very talented staff and transfer reactions are then applied and it is found developed a flourishing widely-based research that a fundamental difference arises: electron- programme including the introduction of transfer reactions involve one electron moving experimental Photoelectron Spectroscopy to between two orbitals whereas in ammonia two Australia. He continued quantum chemical studies electrons in the HOMO orbital interact with the on molecular response functions, including Stark molecules lowest-energy valence unoccupied electronic and vibrational effects. In the area of orbital. The intrinsic involvement of two electrons electron transfer he studied inter alia basic rate in the process causes the singly excited state to formalisms, long range bridged transfer, soliton interact strongly with its corresponding doubly theory, photosynthetic reaction-centre structure excited state. Hence three states are required in and function and applications of Stark the fundamental description of the chemistry, not spectroscopy to properties of mixed-valence two. However, we describe a transformation systems. His interests drew him naturally towards which maps this full problem onto an effective Molecular Electronics, and to basic work on two-state problem with renormalized parameters. conductivity of molecular ‘wires’, switches and This explains why 2-state diabatic approaches logic assemblies. Following formal retirement in have in the past been applied with some success 1989 he works largely in this area, and is currently as well as significant failings- the parameters Convenor of the University of Sydney Molecular previously deduced had no apparent physical Electronics Group. There he undertakes basic meaning. Our renormalized multi-state approach theoretical work on molecular conductance, also applies to benzene and allows, for the first nanowire-molecule structure and interpretation of time, quantification of the interactions between its scanning probe images, including those generated Kekulé structures. Hence we determine the in the Group’s laboratory. This group is now well chemical features that control hybridisation in funded by the ARC and major international ammonia using a general chemical theory that can industry. He is a Fellow of the Royal Australian be used to compare and contrast reactions of Chemical Institute and of the Australian Academy dramatically different apparent character.

50 Biographies and Abstracts Monday 5 December - Session 3

3.1.6 11:45am – 12:00pm Understanding electron transport in complex systems Gemma C. Solomon1 1 Nano-Science Center and Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark Biography Gemma completed her PhD in Chemistry at the Figure 1 The local transmission through a complex molecule, University of Sydney in 2006 under the supervision showing the interactions in the molecule that mediate the of Jeff Reimers. After that she moved to Chicago tunnelling current. where she postdoc’d at Northwestern with Mark We illustrate how the combination of conductance Ratner. In 2010 she received a European Research and force spectroscopy can provide a large Council Starting Grant and joined the faculty at the amount of information about the folded structure University of Copenhagen as an Assistant of a complex system, providing a model for future Professor. experiments integrating these two techniques for Abstract studying biological systems. 1. G. C. Solomon, C. Herrmann, T. Hansen, V. Mujica and M. A. As system complexity increases, in either Ratner, Nature Chem. (2010), 2, 223-228 biological or synthetic molecules, understanding of 2. I. Franco, C. B. George, G. C. Solomon, G. C. Schatz and M. A. structure-function relationships makes it possible Ratner, J. Am. Chem. Soc. (2011) 133, 2242-2249 to identify the essential functional units controlling physical properties from what may be a vast sea of spectator components. Until recently, the range of Session 3 – Main Theatre theoretical tools that have been implemented for elucidating structure-function relationships in 3.2.1 10.30am – 10.50am molecular electron transport have been limited and consequently the ability to build chemical intuition Copper Stabilization of Aβ42 for the behaviour of complex systems has been Aggregation in Model Membranes hindered. Marc-Antoine Sani1, Daniel K. Weber1, Here we present our efforts developing a local John D. Gehman1 and Frances Separovic1 description of molecular electron transport1, which 1 School of Chemistry, Bio21 Institute, University of Melbourne, has allowed us to map the interactions in a VIC 3010 molecule that mediate the tunnelling current, as Biography shown in Figure 1. With this description of the local transport we can understand the behaviour of a “Marco” graduated with a Masters of Science with complex, fluctuating system2 as a force is applied distinctions from the University of Bordeaux 1. He that induces conformational change. We can then tested his cold resistance by moving for his isolate the interactions in the molecule responsible PhD training to the University of Umeå in far north for high currents in both the folded and unfolded Sweden. His interest in the fascinating role of lipids conformations and can use this information to started with his PhD thesis investigating the refine the system design. regulation of apoptosis via interaction between mitochondrial membranes and peptides from the Bcl protein family. After spending four years between 24H of beautiful sun and 22H of complete darkness, the now-Dr. Sani challenged himself again by travelling to the antipodes where he 51 Biographies and Abstracts Monday 5 December - Session 3

honed skills in microbiology at the University of Technology Sydney on gene cassette-based 3.2.2 10:50am – 11:10am resistance in bacteria. From here, he felt in love with Australia and moved to Melbourne to fulfill his The enigma of the CLIC proteins: ion passion of biophysics in the laboratory of Prof. channels, redox proteins, enzymes, Frances Separovic and Dr. John Gehman at the scaffolding proteins? University of Melbourne. He currently works on Alzheimer diseases and antimicrobial peptides, Paul M.G Curmi1,3, Dene R. Littler 1, Stephen where his goal is to link peptide/protein interaction J. Harrop 1, Sophia C. Goodchild 2, Juanita M. to lipid membrane structure and dynamics. Phang1, Andrew V. Mynott1, Lele Jiang3, Louise J. Brown2, Samuel N. Breit3 Abstract 1 School of Physics, University of New South Wales, Sydney The amyloid-beta (Aß) peptide is associated with NSW 2052, Australia 2 Department of Chemistry and Biomolecular Sciences, Alzheimer’s disease (AD). Evidence suggests that Macquarie University, Sydney, New South Wales 2109, Aß interaction with neuronal cell membranes Australia. correlates strongly with neurodegeneration but 3 St Vincent’s Centre for Applied Medical Research, St Vincent’s understanding the molecular mechanism remains Hospital and University of New South Wales, Sydney NSW 2010 Australia a challenge. The role of heavy metals often found in amyloid plaques from AD brain patients is Biography another path for investigation. Our recent findings Professor Paul Curmi leads the Protein Structure support the role of lipid membrane composition as group in the School of Physics, University of New crucial in many biological mechanisms. We South Wales. His research focuses on the observed that different lipids promote different structure and function of proteins as determined fibril morphologies and aggregation kinetics and by x-ray crystallography. Key areas of his research are now facing the following conundrum: how include: the CLIC proteins that undergo radical does copper mediate Aß42 aggregation and how structural changes including membrane insertion; do membranes interact with Aß42-Cu complexes? cryptophyte light harvesting proteins, where ThT fluorescence and circular dichroism showed quantum coherence may play a role in biological that increasing copper concentration above function; and higher order organization of protein equimolar ratio stabilized Aß42 into non- systems within cells including biological pattern amyloidogenic beta-sheet structures with or formation without the presence of lipids. 31P and 2H solid-state NMR revealed that equimolar Aß42-Cu Abstract complexes had some effect on lipid membrane Chloride intracellular channel proteins (CLICs) are structure and dynamics while the hydrophobic distinct from most ion channels in that they have core remained unperturbed and that Aß42 both soluble and integral membrane forms. CLICs peptides did not scavenge copper from the lipid are highly conserved in chordates, with six headgroup. However, copper-free samples vertebrate paralogues. CLIC-like proteins are showed a net reduction in the headgroup found in other metazoans. The crystal structures dynamics, with the chemical shift anisotropy, T1 of the soluble form of CLIC proteins shows that and T2 relaxation values being strongly reduced they belong to the GST fold family. They differ and again lacked evidence of hydrophobic core from the GSTs in having a glutaredoxin(Grx)-like perturbations. The data supports a periperipheral redox active site centred on a conserved cysteine. interaction of A42 and peptide-Cu complexes In this form, the CLIC proteins do not bind GSH with phospholipid membranes. strongly and yet portions of the GSH binding site are preserved. CLICs form channels in artificial bilayers in a process favoured by oxidising conditions and low pH. They are structurally plastic, with CLIC1 adopting two distinct soluble conformations that have been characterised at 52 Biographies and Abstracts Monday 5 December - Session 3

high resolution by x-ray crystallography. This is a particular transporter has been elucidated. We very dramatic structural transition with a complete describe here structural (X-ray and electron refolding of the Grx-like N-domain of CLIC1. crystallography) and functional studies (solute Phylogenetic and structural data indicate that transport in intact cells and in reconstituted CLICs are likely to have enzymatic function. The proteoliposomes) of the osmoregulated, physiological role of CLICs appears to be secondary active, glycine betaine uptake system maintenance of intracellular membranes, which is of the grampositive soil bacterium associated with tubulogenesis but may involve Corynebacterium glutamicum. The homotrimeric other substructures. carrier BetP is a unique transport system in harboring three independent functions, (a) sensing of hyperosmotic stress (stimulus perception), (b) 3.2.3 11:10am – 11:30am intramolecular signal transduction from the sensory to the catalytic domain, and (c) Na+- The Advantage of Being an coupled uptake of betaine (transport catalysis). On Oligomer: the Trimeric Betaine the basis of the X-ray structure, the contact site between the three identical monomers were Carrier BetP identified. Site-specific replacement of three amino Reinhard Kraemer1,Markus Becker1, Camilo acids in the contact site led to a stable monomeric Perez2, Christine Ziegler2 form of BetP. Monomeric BetP turned out to be 1 Institute of Biochemistry, University of Cologne, Zuelpicher Str. still transport competent, albeit at low activity 47, 50674 Cologne, Germany. (function c), but has lost its regulatory competence 2 Dep. Of Structural Biology, Max Planck Institute of Biophysics, (functions a and b). Consequently, transport does Frankfurt, Germany. r,[email protected]; markus.becker@ not require the trimeric state whereas regulation uni-koeln.de; [email protected]; Christine. [email protected] does. By constructing artificial heterotrimeric forms of BetP, we currently try to elucidate the Biography conformational crosstalk between the individual Reinhard Kraemer studied Biochemistry at the BetP monomers on a molecular level. Universities of Tuebingen and Munich, Germany. His PhD thesis (1978, Institute of Physical Biochemistry, LMU Munich) focused on 3.2.4 11:30am – 11:45am membrane protein reconstitution. As a postdoc, he worked on energetics and regulation of Single-Molecule View of the mitochondrial transporters. In 1987 he was jointly Dynamics of Molecular Machines appointed associate professor at the University of Düsseldorf and the Institute of Biotechnology Till Böcking1 (Research Center Juelich). There he switched to 1 Centre for Vascular Research, UNSW, Sydney 2052, till. the study of bacterial transport systems and [email protected] discovered active mechanisms of amino acid Biography export. After becoming chair in Biochemistry at Koeln University in 1997, his major interest is ARC Future Fellow Till Böcking is the leader of the currently bacterial stress response and signal Molecular Machines Unit in the Centre for Vascular transduction, as well as microbial biotechnology. Research. Originally trained in biochemistry at the He has published more than 200 scientific University of Bonn in Germany, he crossed publications in peer reviewed journals. disciplines and completed a PhD in Biophysics at UNSW with Hans Coster and Kevin Barrow in Abstract 2004. During his doctoral and subsequent Solute carriers occur in various states of postdoctoral research with Justin Gooding and oligomerization, frequently in monomeric, dimeric, Michael Gal, he developed self-assembly or trimeric state. So far, in not a single case, the chemistries to assemble biomolecules on functional significance of the oligomeric state of a surfaces. This work lead to the development of 53 Biographies and Abstracts Monday 5 December - Session 3

biosensors and the discovery of fundamental principles that govern the performance of these 3.2.5 11:45am – 12:00pm devices. In 2006 he joined the group of Tomas Kirchhausen at Harvard Medical School to The Dynamic Stator Stalk of A-type elucidate the mechanism of the chaperone- ATPase mediated disassembly of the protein coat Alastair G. Stewart1,2, Lawrence K. Lee1,2, surrounding endocytic vesicles. Till was awarded a 3 1,2 Cross-Disciplinary Fellowship of the Human Mhairi Donohoe and Daniela Stock 1 The Victor Chang Cardiac Research Institute, Darlinghurst, NSW Frontier Science Program in 2007. Since returning 2010 to Australia, Till leads independent research 2 Faculty of Medicine, University of New South Wales, Sydney, focused on understanding biological processes at NSW 2053 the molecular level using approaches from the 3 National Neuroscience Facility, Melbourne, Vic 3053 physical sciences. In particular his team uses Biography single-molecule techniques to resolve mechanistsic questions inaccessible with After obtaining a Bachelor of Arts from the traditional approaches. University of Cambridge in England, Alastair emigrated to Australia to train in crystallography Abstract under the supervision of Daniela Stock at the Single-molecule approaches have had a huge Victor Chang Cardiac Research Institute. Alastair’s impact on our understanding of molecular PhD project has been to investigate proton processes because they provide insight into the translocating ATPases via X-ray crystallography. dynamics of biomolecular interactions that are He is now in his final year, and has been able to inaccessible with traditional techniques. The obtain two crystal structures of a sub complex of advantage of single molecule measurements is this biological rotary motor, which has lead to a that they can resolve the kinetics of processes new hypothesis of how these complex nano without the need for synchronization and permit machines function. the detection of short-lived intermediates in the Abstract reaction pathways that are otherwise averaged out in classical ensemble measurements. Here we Rotary ATPases couple ATP hydrolysis/synthesis integrate surface chemistry approaches and with proton translocation across biological microfluidics with fluorescence microscopy to membranes. The peripheral stalks are essential visualise the dynamic interactions between protein components of these rotary ATPases and function machines and their substrates at the single- to counteract torque generated by rotation of the molecule level. Glass coverslips are chemically central stalk during proton translocation. The modified with self-assembled monolayers peripheral stalks have been proposed to form rigid designed to capture fluorescence labelled scaffolds that prevent rotation of the soluble head biomolecules while resisting the non-specific domain relative to the ion channel anchored in the adsorption of other species. We then use membrane. We have solved a 2.25 Å resolution fluorescence imaging to record at high temporal crystal structure of the peripheral stalk from resolution the interactions of individual immobilised Thermus thermophilus H+-ATPase/synthase. biomolecules with their interaction partners in real Comparison with a different crystal form identifies time. The utility of the approach is demonstrated a bending and twisting motion inherent within the by following in real time the kinetics of the peripheral stalk that can accommodate and assembly and disassembly of macromolecular complement the wobbling motion of rotary complexes. ATPases as they progress through different states of their catalytic cycle. Transitions observed between different conformations of the peripheral stalk in crystal structures and in low-resolution electron micrographs can be simulated by normal mode analysis. This motion changes the 54 Biographies and Abstracts Monday 5 December - Session 3 orientation of the head of the peripheral stalk Notes relative its coiled-coil domain, coupled with bending the coiled-coil itself. This analysis also ...... shows that the novel right-handed coiled-coil of ...... the peripheral stalk can accommodate radial fluctuations associated with nucleotide binding ...... states of the subunits as they move between ...... catalytic states, while retaining the stiffness needed to restrain azimuthal movement generated ...... by the rotation of the central stalk......

55 Biographies and Abstracts Monday 5 December - Session 4

Session 4 – Theatre 2 4.1.2 1:45pm – 2:00pm 4.1.1 1:15pm – 1:45pm Convergent first principles quantum Chemistry at the Threshold: dynamics: vMCG and Grow Unexpected Products, Unusual Terry J. Frankcombe Mechanisms, and Generally Weird Research School of Chemistry, Australian National University, ACT Things that Happen Near the 0200, [email protected] Energetic Threshold for a Reaction Biography Terry Frankcombe (born 1975, Tasmania) received , Alan T. Maccarone, Klaas Scott H. Kable his BSc(Hons) with a University Medal from the Nauta, Gabrielle de Wit, Mitchell Quinn, Scott A. Australian National University in 1997, which Reid, Klaas Nauta, and Meredith J.T. Jordan included a period conducting research with Prof. School of Chemistry, University of Sydney, Sydney, NSW, 2006 Sture Nordholm at Göteborgs Universitet. He Biography completed his PhD in 2001 under the supervision Scott Kable is a professor of chemistry at the of Prof. Sean Smith at the University of University of Sydney. He earned his PhD at Griffith Queensland. This was followed by postdoctoral University and did 3 years post-doctoral research work at the University of Queensland at Cornell University before returning to Australia at (2002--2003) and with Prof. Geert-Jan Kroes at the University of Sydney in 1992. His research has the University of Leiden (2004--2006). He spend a been recognised by the Le Fevre Award of the year at Göteborgs Universitet as a Marie Currie Australian Academy of Science, a JILA Fellowship, Fellow working with Prof. Gunnar Nyman before and a Fulbright Senior Fellowship in 2010. He is returning to the Australian National University to also a committed teacher who has been awarded work with Prof. Michael Collins. In a Carrick Award and Citation, and several University Teaching Awards. 2010 he was awarded a Future Fellowship by the Australian Research Council. His theoretical and Abstract computational research interests are diverse, from Reactions that occur near the energetic threshold modelling solid state materials to astrochemistry can be very different to those where energy is in and quantum scattering methodology. excess. In a series of experiments, we have used a Abstract narrow linewidth laser to provide a small organic molecule, acetaldehyde (CH3CHO), with a precise Performing accurate quantum dynamics amount of energy, and used spectroscopic and calculations requires two things: a method to imaging based techniques to probe the reaction simulate the properties of the nuclear wave products. In this paper I shall present two different function, and an accurate potential energy surface examples of “weird chemistry” that happens at (or set of coupled surfaces) that determines these threshold: i) fragments of acetaldehyde, CH3 and properties. Moving beyond a few atoms using HCO, or CH3CO and H, almost separate but are traditional grid-based trapped in their mutual van der Waals well. Here methods is extremely computationally onerous on they orbit each other and produce different both counts, with the configuration space grid chemical products; ii) selectively deuterated getting very large very quickly. acetaldehyde is observed to undergo facile and A novel approach is being developed to unexpected H/D exchange before the reaction is counteract both of these issues at once. The complete. Near-threshold chemistry is not an dynamics calculations are performed using a esoteric, narrow window, but one that is prevalent variational time-dependent wave packet approach in chemistry more generally. Examples in (vMCG) that only depends on the potential and its atmospheric and combustion chemistry will be derivatives at a reasonably small number of presented.

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configurations along non-classical trajectories. electronic state potential energy surface of The potential is expressed as a modified Shepard Kamisaka et al. [3]. The integral cross sections interpolation of scattered ab initio data. The key decrease with energy and we find cold vibrational idea in the overall approach is that these two areas distributions and highly inverted rotational of the calculation must be tightly coupled in an distributions. The differential cross sections iterative process, so that the dynamics calculations oscillate strongly with energy. specify where ab initio calculations must be We also employ an adapted DRW code where we performed and one gets the most “value for can restrict the helicity states to a fixed kmax and money” out of each ab initio calculation. with this the Coriolis couplings involved in the In this presentation the methodology will be dynamics [4]. This introduces a significant saving described in detail, along with demonstrations that in the computational effort required for these the approach not only works, but that the method demanding calculations which, in the present has the unique feature that explicit assessment of case, is about 2/3 compared to the fully coupled the convergence of the dynamics results calculations. Coriolis coupling is found to be (demonstrable convergence) is inherently built in. important in the H+ + D2 reaction dynamics and truncating the couplings leads to an overestimation

of the exact results. However, we also find that the 4.1.3 2:00pm – 2:15pm features of the integral cross section are well reproduced as well as the product rotational state Quantum mechanical study of the distributions if the maximum helicity state is deep well reaction H2+ / D2 chosen carefully [4]. References: M.Hankel1 [1] M. Hankel, S. C. Smith, R. J. Allan, S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 125, 164303 (2006). 1 Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of [2] M. Hankel, S. C. Smith, S. K. Gray and G. G. Balint-Kurti, Queensland, Brisbane QLD 4072, Australia Comput. Phys. Commun. 179, 569 (2008). [3] H. Kamisaka, W. Bian, K. Nobusada and H. Nakamura, J. Biography Chem. Phys. 116, 654 (2002). [4] M. Hankel, Phys. Chem. Chem. Phys. 13, 7948 (2011). Marlies Hankel obtained her first degree in Mathematics in her home country of Germany. She then moved to the University of Bristol in the UK for her PhD in Physical Chemistry with Prof. 4.1.4 2:15pm – 2:30pm Gabriel Balint-Kurti to work on the development of Optical Spectroscopy of Polycyclic the real wavepacket approach. After a postdoc in Manchester with Prof. Jonathan Connor she Aromatic Nitrogen Heterocycle moved to the University of Queensland in 2004. Cations Since then she has worked in the group of Prof. 1 2 Sean Smith investigating the reaction dynamics of Viktoras Dryza , Evan Robertson , Evan 3 gas phase reactions and further developing her Bieske 1 School of Chemistry, University of Melbourne, Parkville 3010, own reactive scattering code. Apart from her [email protected] research Marlies Hankel is also the manager of the 2 Department of Chemistry, La Trobe University, Bundoora, local high performance computer cluster with Victoria, 3086, [email protected] 300+ CPUs. 3 School of Chemistry, University of Melbourne, Parkville 3010, [email protected] Abstract Biography We present integral and differential cross sections as well as product state distributions for the H+ + Viktoras Dryza received his PhD from the D2 reaction obtained from quantum mechanical University of Adelaide in 2008, under the calculations employing the DIFFREALWAVE (DRW) supervision of Gregory Metha, for elucidating the code [1,2]. We employ the ground adiabatic structures of gas-phase metal-carbide clusters via photoionization efficiency spectroscopy. Currently 57 Biographies and Abstracts Monday 5 December - Session 4

he is a postdoctoral fellow in the research group of Evan Bieske at the University of Melbourne, 4.1.5 2:30pm – 2:45pm characterizing gas-phase molecular ions of technological and astrophysical relevance using Ab Initio Diabatic Potential Energy infrared and optical photodissociation Matrix and Dynamics for OH(2S) + spectroscopy. H2 /D2 Abstract Michael A. Collins1, Oded Godsi2, Shu Liu Polycyclic Aromatic Hydrocarbons (PAHs) in their and Dong H. Zhang3 neutral or ionized forms are believed by some to 1 Research School of Chemistry, Australian National be constituents of the interstellar medium and University,Canberra. ACT 0200. Australia 2 Research School of Chemistry, Australian National perhaps associated with the diffuse interstellar University,Canberra. ACT 0200. Australia bands [1]. An important variation of PAHs entails 3 Dalian Institute of Chemical Physics, Chinese Academy of the incorporation of nitrogen atoms to form Sciences, Dalian 116023, People’s Republic of China Polycyclic Aromatic Nitrogen Heterocycles Biography (PANHs). To develop a better understanding of the optical properties of PANHs we have investigated Mick Collins is a professor of chemistry at the ANU the D3  D0 and D4  D0 transitions of the Abstract quinoline and isoquinoline radical cations, structural isomers of the simplest PANH member This talk will briefly review the methodology for C9H7N+. The spectra are obtained by mass- constructing an ab initio quasi-diabatic potential selecting quinoline+-Ar and isoquinoline+-Ar energy matrix (DPEM) that governs nonadiabatic complexes in a tandem mass spectrometer and chemical dynamics in multiple electronic states. A monitoring the photo-induced Ar loss channel. The DPEM for three electronic states of OH3 has been D3  D0 bands of quinoline+-Ar and isoquinoline+- constructed by interpolation of multi-reference Ar feature origin transitions at 16050 and 15245 configuration interaction electronic structure data. cm-1, respectively, and display several strong The reactive, OH(2S) + H2  H2O + H, exchange, vibronic progressions. The analogous transition for and non-reactive quenching dynamics have been the isoelectronic naphthalene+-Ar complex occurs investigated using surface hopping classical at a slightly lower energy (14863 cm-1 [2]). To aid trajectories and time dependent wavepacket spectroscopic assignments, the resolved vibronic calculations. The most recent results of these structure is modelled by performing time- dynamical studies on OH3 and deuterated dependent density functional theory calculations in analogues will be reported. conjunction with Franck-Condon simulations. 4.1.6 2:45pm – 3:00pm G4(MP2)-6X: Accurate and Affordable Computational Chemistry Bun Chan1, Jia Deng2, Leo Radom3 1 ARC Centre of Excellence for Free Radical Chemistry and Biotechnology and School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia FIG. 1: Resonance enhanced photodissociation spectrum of the isoquinoline+-Ar complex. 2 Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia References: 3 ARC Centre of Excellence for Free Radical Chemistry and [1] PAHs and the Universe, edited by C. Joblin and A.G.G.M. Biotechnology and School of Chemistry, University of Sydney, Tielens, EAS Publication Series Vol. 46 (2011). Sydney, NSW 2006, Australia [2] T. Pino, N. Boudin, P. Bréchignac, J. Chem. Phys. 111, 7337 (1999).

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Biography Session 4 – Main Theatre Bun Chan was trained as an experimental organic chemist in Otago, New Zealand. During his PhD 4.2.1 1:15pm – 1:30pm he also did molecular modeling to complement his experimental studies, which triggered his interest Test of a Protein Docking Algorithm in theoretical chemistry. After graduation, he on K+ Channel Binding: Validation spent a year in Academia Sinica as a postdoctoral and Analysis experimental chemist. He then moved to the 1 2 University of Sydney to embark on a career as a Po-chia Chen , Serdar Kuyucak computational chemist, where he remains to this 1 School of Physics, University of Sydney, NSW, Australia 2006. [email protected] date 2 School of Physics, University of Sydney, NSW, Australia 2006. Abstract [email protected] Computational chemistry is nowadays an Biography indispensable tool to chemists. Nonetheless, Po-chia is a long-time resident of Sydney theoretical methods that are of chemical accuracy University who has recently finished his PhD thesis are still costly in terms of computational resource, on potassium channel binding. This thesis process thus rendering them applicable only to small has brought Po-chia through multiple aspects of molecules (up to ~ 10 atoms). The Gn series of biophysical simulation, from ab-initio through composite procedures has been offering an classical dynamics and molecular docking. While excellent solution to this dilemma. The latest in the aware of the likelihood that his new work is old-hat series, G4,1 offers chemical accuracy for a diverse to researchers in private pharmaceutical set of energies, and can be applied to larger development, he dreams of a day when these chemical systems (up to ~ 20 atoms). Its less corporations can afford to share their knowledge expensive cousin, G4(MP2)2 is applicable to even with academia at large. larger molecules containing ~40–50 atoms. It Aside from his day-job running biophysical shows good performance but has not yet reached simulations, Po-chia also thinks about the same level of accuracy. Our new procedure, incorporating computer simulation and G4(MP2)-6X,3 is an alternative to G4(MP2) of visualisation into science education. He would similar cost but with a performance approaching particularly like to devise an effective method to that for G4. It achieves chemical accuracy for a teach organic chemistry. diverse set of thermochemical properties including reaction energies, barriers and weak interactions, Abstract thus it is broadly applicable in chemistry. The active components of animal venoms have historically been used to identify channel expressions in electro-physiology, and is currently a prospective candidate for related pharmaceutical applications. The fitness of a particular toxin for these tasks is determined by its selectivity profile over a range of target channels. However, comprehensive affinity data is not always available, and are time-consuming to produce. We present a preliminary method to deduce the selectivity profile of a peptide toxin against related 1 Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 2007, 126, 084108. channels by means of docking simulations. This is 2 Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. tested on the family of α-KTx scorpion toxins 2007, 127, 124105. versus the Shaker-type potassium channels (Kv1), 3 Chan, B.; Deng, J.; Radom, L. J. Chem. Theory Comput. 2011, 7, for which both structural and affinity data are 112. available to validate predictions. A total of ~25 59 Biographies and Abstracts Monday 5 December - Session 4

toxins were docked to Kv1.1, Kv1.2 and Kv1.3, (MscL) is the most studied mechanosensitive resulting in ~75 total docking simulations in the channel and often serves as a model system to program study mechanosensory transduction. Although a detailed structure of the closed state is known, The performance of HADDOCK will first be many questions about the open pore structure evaluated, followed by an analysis of a selection of and the gating mechanism are yet to be answered. toxins for which validation can be best provided. The MscL protein has been characterized using The general selectivity profiles of toxin-subfamilies EPR [1] and FRET [2] spectroscopy providing a can be deduced by a consensus between closely large set structural data. In this study we related toxin-channel pairings, while individual incorporate inter-subunit distances and solvent selectivity profiles can be identified by comparison accessibility data in to coarse grained molecular of docked-complex quality and program dynamics simulations to model the open pore performance. In particular, HADDOCK was able to structure of MscL. A series of simulations with classify αKTX2 toxins as universal binders and different combinations of restraints and membrane αKTX3 toxins as Kv1.3-selective binders. It was tension were carried out to produce a set of also able to reproduce the differing characteristics potential open channel structures. of αKTX6-toxins, which depend on sequence and di-sulphide patterns. Distinct binding orientations The open structures show a pore diameter can be observed between the channels (an between 26Å and 32Å and TM1 and TM2 tilts of example is shown in the included figure). ~60º and ~46º, respectively. These measurements are in good agreement with data from recent all-atoms restrained simulations [3] as 4.2.2 1:30pm – 1:45pm well as previously reported open pore models. In all our structures the N-terminal lie along the Open channel structure of MscL membrane surface and is therefore unlikely to from restrained MD Simulations serve as a second gate. The C-terminals does not dissociate during gating but stays as a helical Evelyne Deplazes1, Dylan, Jayatilaka1, Martti bundle pointing into the cytoplasm. 2 2 1 Louhivuori , Siewert J. Marrink , Ben Corry . Furthermore, the results suggests that an outward 1 The University of Western Australia, Perth, [email protected]. au motion of the periplasmic loop in combination with 2 University of Groningen, Groningen, Netherlands a change in the relative orientation of TM1 and the periplasmic loop are associated the formation of Biography the open pore. The results also indicate that Evelyne Deplazes is a PhD student at the tension induced thinning of the lipid bilayer is University of Western Australia. Her project necessary for these structural changes to occur. focused on using a combination of molecular These results are consistent with data from dynamics simulations and experimental data to experiments of MscL in thinner membranes. To investigate the structure of the mechanosensitive further investigate these effects we carried out channel of large conductance. In addition she has simulations of MscL in short-chain lipids. used simulations to simulate the behavior of [1] Perozo E et al. (2002). Open channel structure fluorescent molecules and to better understand of MscL and the gating mechanism of FRET at the molecular level. mechanosensitive channels. Nature, 418, 942-948 Abstract [2] Corry B et al. (2005). Conformational changes Mechanosensitive channels are membrane involved in MscL channel gating measured using proteins that have evolved for osmoregulation in FRET spectroscopy, Biophysical Journal, 89, bacteria and function as mechano-electrical L49-L51 switches in many physiological processes such as [3] Corry B et al. (2010). An improved open- hearing and touch sensation. The channel structure of MscL determined from FRET mechanosensitive channel of large conductance confocal microscopy and simulation. Journal of General Physiology, 136, 483-494

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effects of individual factors by assuming that the 4.2.3 1:45pm – 2:00pm interaction effects (in particular high order effects) are insignificant. This is partly because the Estimation of the pKa of tri-peptides inclusion of high order interaction terms in classic using Generalized Multiplicative models such as ANOVA requires the estimation of ANOVA of designed data a large number of parameters, which in turn makes the interpretation of the results very difficult. Rima Raffoul Khoury1, Diako Ebrahimi2, D. Brynn Hibbert1 When the measured response is mainly affected 1 School of Chemistry, The University of New South Wales, NSW, by the interactions among factors, disregarding 2052, [email protected] these interactions leads to erroneous models and 2 Faculty of Medicine, Centre of Vascular Research, The University inhibits understanding of correct mechanisms. of New South Wales, NSW, 2052, [email protected]. au In this work we use a generalized multiplicative 1 School of Chemistry, The University of New South Wales, NSW, analysis of variance (GEMANOVA) to efficiently 2052, [email protected] model the interactions among amino acid residues Biography of a tri-peptide system in a designed experiment. Rima Raffoul Khoury is a current PhD student at A full factorial design of a tri-peptide system the University of New South Wales, in the containing Glutamic acid (Glu, E), Glycine (Gly, G) Chemometrics group under the supervision of and Histidine (His, H) was investigated. In this Prof. Hibbert and Dr. Ebrahimi. Rima is working on study the three positions of amino acid residues modelling the multi-way interactions between are considered as three factors each having three metal ions and oligopeptides systems using instances of E, G and H, thus forming a 33 design. Generalised Multiplicative Analysis of Variance Each of 27 different tri-peptide (GGG, GGE, GGH GEMANOVA. Her research tackles two problems: ...HHH) was subjected to an alkali titration under a the requirements of experimental design and the specific experimental condition. The HyperQuad correct modelling of data obtained from complex 2008 software was used to estimate the pKa systems where the measured response is values of tripeptides from the titration data dominated by high order interaction between the obtained from potentiometry experiments. The influencing factors. Rima is using GEMANOVA to estimated pKa data was then modelled using model data obtained from Potentiometry, GEMANOVA. Spectroscopy and Electrochemistry. The results indicate that the position and the type Previously, she has completed an Honours degree of amino acid have strong influence on the acidity from UNSW 2008, where she investigated the of the terminal carboxylic acid of the tripeptides. degradation of Fatty acids methyl esters in To investigate whether it is possible to predict the Biodiesels, under bio-degradation and photo- pKa of tripeptides using GEMANOVA model, we fit oxidation conditions. More details can be found: GEMANOVA models on the data with missing pKa Fuel, Volume 90, Issue 8, August 2011, Pages of up to 18 tripeptides. The results indicated that 2677-2683 GEMANOVA is a robust method for modelling the Rima has obtained double degrees: Maitrise-es in amino acid interactions of peptides as well as for Biochemistry, 2004 and General Chemistry, 2003 prediction of pKa of peptides. The tripeptides from the National Lebanese University, Lebanon. EHH, GHH and HHH which have H at position 2 and 3 had the lowest measured pKa for their Abstract terminal carboxylic acid (pKa = 1.905, 1.93 and In chemistry, there are many cases in which the 2.05, respectively). The peptides which do not response of a process is affected by the have a terminal H and contain E (especially at interaction between the influencing factors rather position 1) were found to have relatively high pKa than only by the individual and independent values; for example the measured pKa for EEG, factors. The classical methods for modelling EGE, EHE were 3.480, 3.840 and 3.735, chemical systems have mainly focussed on the respectively.

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polyuronic acid naturally found in a number of 4.2.4 2:00pm – 2:15pm algae (including seaweed) and bacteria species. Alginate is a polymer consisting of linked The Fouling of Hydrophobic β-D-mannuronic acid (M) and α-L-guluronic acid Membranes by Hydrophilic (G) monomers. The general structure of algae- Alginates: A Molecular Dynamics derived alginates exhibit ordered sequences of Study. poly-G, poly-M and alternating GM6. The lengths and order of these sections are highly variable. In Matthew B. Stewart1, Darli Theint Myat1, this regard, the composition of alginate chains is Stephen R Gray1 and John D. Orbell1,2 most accurately expressed by the G/M ratio, 1 Institute for Sustainability and Innovation, Victoria University, PO which is species dependent. Whilst this structural Box 14428, Melbourne, Victoria, 8001, matthew.stewart@vu. uncertainty can be an issue in experimental edu.au investigations of alginates, especially from a 2 School of Engineering and Science, Victoria University, PO Box 14428, Melbourne, Victoria, 8001, [email protected] mechanistic point-of-view, it can be used to advantage in computational studies of these Biography polymeric molecules. Each section (poly-G, Dr. Matthew Stewart is a current postdoctoral poly-M and alternating GM) can be individually fellow at Victoria University in Melbourne. Under studied and combined to infer the behaviour of Prof. Orbell, he was awarded his PhD in 2009 for a longer chains of alginates. thesis which focused on the reconciliation of This approach has been used in this study, where experimental and computational data to provide decamers of G, M and GM were subjected to insights into the behaviours of biologically molecular dynamics calculations under a variety of interesting molecules. This work included conditions that reflect the experimental conditions antioxidant activities, nucleotide-metal interactions of membrane fouling experiments currently being and iron-based radical complexes. His current carried out within the research group. Thus, the work involves computational support for effect of pH and ionic strength on the researchers within the Institute for Sustainability conformation of the individual alginate chains, the and Innovation at Victoria University, which interactions between the chains and the includes membrane fouling mechanisms, interaction of the chains with the membrane shear-induced protein conformation changes and surface have been simulated. This work provides the development of approaches towards the insights into the solution chemistry of alginate modelling of advanced oxidation processes. He molecules, as well as their specific interactions also enjoys AFL football, cricket, traveling and long with cations (mono- and divalent) and polymer walks on the beach. surfaces. Such insights may also be useful to the Abstract food processing and cosmetics industries, as alginate is a commonly used constituent. Natural Organic Matter (NOM) is the collective 1. S. R Gray, C. B. Ritchie, T. Tran, B. A. Bolto, P. Greenwood, F. name for a wide range of compounds routinely Busetti, B. Allpike, Effect of membrane character and solution found in surface and waste waters. Many chemistry on microfiltration performance, Water Research, 42 studies1-5 have found that the hydrophilic fraction (2008) 743-753 2. L. Fan, L. J. Harris, F. A. Roddick, A. N. Booker, Influence of of NOM is the most significant with respect to the characteristics of natural organic matter on the fouling of fouling of hydrophobic microfiltration membranes. microfiltration membranes, Water Research, 35 (2001) Whilst there is no definable hydrophilic NOM 4455-4463 structure, there are a number of molecules that 3. T. Carroll, S. King, S. R. Gray, B. Bolto, A. N. Booker, The fouling of microfiltration membranes by NOM after coagulation effectively mimic the general properties of NOM. treatment, Water Research, 34 (2000) 2861-2868 These compounds are used as analogues for the 4. Jarusutthirak. C, A. Gary, Fouling characteristics of wastewater study of the NOM fouling of a number of effluent organic matter (EfOM) isolates on NF and UF membranes used in water treatment - the most membranes, Desalination, 145 (2002) 247-255 5. S.R. Gray, N. Dow, J.D. Orbell, T. Tran and B.A. Bolto, The common model compound being sodium alginate. significance of interactions between organic compounds and Alginate (also known as Alginic acid) is an ionic low pressure membrane fouling, Water Science and 62 Biographies and Abstracts Monday 5 December - Session 4

Technology, 64 (2011), 632-639 have shown that TAT-peptide functionalized gold 6. I. Donati and S. Paoletti, Material Properties of Alginates, In: nanoparticles have the ability to penetrate the cell Alginates: Biology and Applications, B.H.A. Rehms (Ed.) (2009) Springer; Dordrecht, Germany membrane and localize in the nucleus [4]. However, the peptides’ behaviour with respect to their immediate environment and the nanoparticle surface prior to contact with a membrane is not 4.2.5 2:15pm – 2:30pm well understood. In this work we employed fully HIV1-TAT Peptide modified atomistic Molecular Dynamics simulations to shed some light on the structure and dynamics of the nanoparticles: insights from TAT functionalized nanoparticles in solution. molecular dynamics simulations. We developed the TAT and CALNN peptide Nevena Todorova1, Morgan Mager2, Molly functionalised nanoparticle models at varying Stevens2, Irene Yarovsky1 grafting density. The effect of TAT:CALNN surface 1 Health Innovations Research Institute, School of Applied ratio on the peptide’s structure and dynamics was Sciences, RMIT University, GPO Box 2476 V, Melbourne, VIC, investigated for the 3nm nanoparticle coated with Australia. 1.82%, 3.71%, 5.66%, 7.69%, 9.81% of TAT, the 2 Department of Materials, Department of Bioengineering, and Institute for Biomedical Engineering, Imperial College London, concentrations close to those used in experiments London, U.K., SW7 2AZ [5]. The nanoparticle-peptide systems were Biography simulated at 285K, 288K, 296K and 308K to investigate the effects of temperature. For each Nevena Todorova completed her PhD in 2009 at concentration, the peptide structure, dynamics RMIT University, where she investigated the effects and interactions with the nanoparticle surface and of environment on protein folding, misfolding and the environment will be discussed. Our results aggregation using a range of computational identified specific properties that may be modelling techniques. She is now a post-doctorate necessary for membrane activity of the TAT fellow in the Materials Modelling and Simulations modified nanoparticles. group of Prof. Irene Yarovsky at RMIT. Her current projects involve studies on the effects of nanoparticles on protein structure and dynamics and the application of bio-inspired nanomaterials for drug-delivery, sensing and diagnostics. At the conference she will present her findings from her recent work on peptide functionalised nanoparticles titled “HIV1-TAT Peptide modified nanoparticles: insights from molecular dynamics Figure showing the 9.8% TAT coated nanoparticle; starting simulations”. structure (TAT expanded) and final conformation (TAT collapsed). Abstract [1] A. Makarucha, N. Todorova, I. Yarovsky “Nanomaterials in Nanoparticle functionalisation with peptides has biological environment: a review of computer modelling studies” been shown to be a good strategy to inhibit European Biophysical Journal, 40(2):103 (2011). [2] N.A. Brooks, et al. “Cell-penetrating peptides: Application in particle aggregation, increase nanoparticle vaccine delivery”, Biochemica et Biophysica Acta, 1805:25 (2010) solubility and develop potential nanocarriers [1]. A [3] A.D. Frankel and C.O. Pabo “Cellular uptake of the tat protein biologically-inspired set of peptides collectively from human immunodeficiency virus”, Cell, 55(6):1189 (1988) known as cell-penetrating peptides (CPPs) has [4] J.M de la Fuente and C.C. Berry “Tat peptide as an efficient molecule to translocate gold nanoparticles into the cell nucleus”, become an increasingly popular tool for Bioconjugate Chem. 16:1176 (2005) transfection and other types of cellular delivery [2]. [5] Unpublished results, Prof. Molly Stevens, Dr. Morgan Mager, One such example is a peptide derived from the Imperial College, London. transcription transactivation (TAT) protein from human HIV-1 virus (residues 48-60, GRKKRRQRRRPPQ) [3]. Experimental studies 63 Biographies and Abstracts Monday 5 December - Session 4

to how K+ selectivity is obtained in potassium 4.2.6 2:30pm – 2:45pm channels. 1. J Payandeh, T Scheuer, N Zheng & WA Catterall, Ion Permeation and Selectivity in a Nature, 475, 353–358 (2011) Voltage Gated Sodium Channel Ben Corry1, Michael Thomas1 1 School of Biomedical, Biomolecular and Chemical Sciences, 4.2.7 2:45pm – 3:00pm The University of Western Australia, Crawley WA 6009, ben. [email protected] The Role of Molecular Strain in the Biography Ion Selectivity of Biological Molecules Associate Professor Ben Corry has focused his research on studying ion transport in pores, M. Thomas1, M. J. Turner1, D. Jayatilaka1, B. particularly in biological ion channels. After gaining Corry1 his PhD at the ANU, he has been based at the 1 School of Biomedical, Biomolecular and Chemical Science, University of Western Australia and during this time University of Western Australia, M313 35 Stirling Hwy Crawley, WA 6009, [email protected] has been awarded the 2005 Young Biophysicist Award from the Australian Society for Biophysics Biography and the 2008 Young Scientist of the Year at the Michael is a PhD student in the school of WA Premier’s Science Awards. Biomedical, Biomolecular and Chemical Sciences Abstract at the University of Western Australia under the supervisor of Dr Ben Corry and A/Prof Dylan Ion channels regulate electrical signalling in cells Jayatilaka. He is investigating the mechanisms that by opening and closing selective pores across the lead to ion selectivity in biological molecules using membrane in response to stimuli. In order to carry computational approaches. Hopefully by now he out their function, such channels must be able to has submitted his thesis and is enjoying life to the rapidly transport ions at the same time as fullest. effectively discriminating between different ion types so that the correct signal can be passed Abstract without destroying the electrochemical gradients Many biological molecules are able to differentiate across the membrane. Investigations into how ions between two extremely similar ions, Na+ and K+. permeate through membrane channels have been Different molecules are able to achieve this focussed on K+ selective channels due to the remarkable feat by using a combination of different availability of a number of high resolution crystal mechanisms.[1] However, these mechanisms structures. The recent publication of the first high focus on the interactions occuring at the ion resolution crystal structure of a voltage gated binding site and do not take into account sodium channel,1 however, opens the door to interactions that may be induced away from the understanding how sodium ions permeate into the binding site, such as strain in the molecular cell and how Na+ can be transported while scaffold or induced conformational changes. blocking the passage of K+. These changes may contribute to the selectivity of Using molecular dynamics simulations we are able an ion binding site but are difficult to predict to demonstrate the multi-ion knock-on basis of ion without prior knowledge of the structure and permeation through the channel and identify the dynamics of the molecule. As such, a general major binding sites for ions. The nature of these model of the role of strain in ion selectivity will be binding sites, and the ability of ions to pass difficult, if not impossible, to construct. [2] through the channel with the majority of their The role of strain and conformational changes can hydration shell is very different to the situation in be characterised in specific cases so as to obtain potassium channels. Using free energy an understanding of what may be occuring in calculations we elucidate the mechanism of ion other molecules. In this investigation, this role is selectivity in the sodium channel and contrast this 64 Biographies and Abstracts Monday 5 December - Session 4

elucidated for two ion selective bacterial Abstract ionophores: valinomycin and nonactin. Several Single threshold solar cells, by their design, are intramolecular hydrogen bonds hold valinomycin in limited to a maximum energy conversion efficiency a rigid structure, thought to be necessary for of 33% under the standard AM1.5G spectrum. achieving ion selectivity. Nonactin, on the other While this number depends on the absorption hand, lacks these bonds, making the comparison threshold of the material, many first generation between the two particularly interesting. technologies such as crystalline silicon are [1] Thomas, M., Jayatilaka, D., Corry, B., Biophys. J, 2011, 100, 60-69 approaching this limit. By sacrificing efficiency, [2] Bostick, D.L., Brooks, C.L., Biophys. J., 2009, 96, 4470-4492 cost savings can be made by using cheaper processing methods and a smaller amount of photoactive material. These cheaper cells, referred to as second generation solar cells, include Keynote Session - Main Theatre technologies such as thin-film silicon and organic (plastic) photovoltaics. The field of third generation K.7 3:30 – 4:00 pm photovoltaics seeks to build on the cost savings of Molecular approaches to next the second generation cells while circumventing generation photovoltaic energy the single threshold limit. One strategy in this direction is to transform the solar spectrum by conversion upconversion, where long wavelength light used Timothy W. Schmidt1,Yuen Yap Cheng1, poorly by a single threshold solar cell is converted Burkhard Fückel1, Murad Tayebjee1, Raphaël to a shorter wavelength of more utility to the cell. Clady1, Nicholas J. Ekins-Daukes2, Maxwell J. In our laboratory, we have been investigating the Crossley1, Klaus Lips3, phenomenon known as triplet-triplet annihilation 1 School of Chemistry, The University of Sydney, NSW 2006 upconversion (TTA-UC), an upconversion 2 Department of Physics and Grantham Centre for Climate technology which uses organic molecules to Change, Imperial College, London harvest low energy light, and conjoin the energy of 3 Institut für Silizium-Photovoltaik, Helmholtz Zentrum-Berlin für Energie und Materialen two photons to bring about higher energy radiation. This technique is extremely flexible with Biography regard to wavelength: Using a range of porphyrin Tim Schmidt gained his BSc (Hons) from this molecules, we have succeeded in upconverting university in 1998 winning the University Medal in red to blue, red to green, red to yellow and green theoretical chemistry. He then studied at Churchill to blue. Experiments have shown that TTA-UC can College, Cambridge, gaining a PhD in chemistry proceed with high efficiency. In the tens of from the University of Cambridge in 2001 for work microseconds following laser excitation, we find as on the femtosecond dynamics of molecules in many as 33% of the absorbed quanta take part in intense laser field under the supervision of Dr the TTA-UC process, with instantaneous Gareth Roberts. Postoctoral work was performed efficiencies exceeding 40%.[1,2] Moreover, kinetic in the group of Professor John Paul Maier in Basel analysis reveals that the process would reach its on the electronic spectroscopy of highly maximum at a value exceeding 60% (where 100% unsaturated hydrocarbons of astrophysical represents the maximum quantum efficiency of relevance. Tim returned to Australia in 2003 to 50%). I will present experiments demonstrating work at the CSIRO (CTIP, Lindfield) on modelling of enhancements in the energy conversion of an the rubsico enzyme. He commenced as a lecturer amorphous silicon solar cell, due to the in chemistry in April 2004. From January 2011, Tim upconversion unit. is appointed as Associate Professor. He was the 1. Y. Y. Cheng, T. Khoury, R. Clady, M. J. Y. Tayebjee, N. J. Ekins-Daukes, M. J. Crossley, and T. W. Schmidt, “On the 2010 recipient of the Coblentz Award, and the efficiency limit of triplet-triplet annihilation for photochemical inaugural recipient of the Lecturership of the upconversion,” Physical Chemistry Chemical Physics 12(1), 66-71 Physical Chemistry Division of the RACI. (2010). 2. Y. Y. Cheng, B. Fückel, T. Khoury, R. l. G. C. R. Clady, M. J. Y. Tayebjee, N. J. Ekins-Daukes, M. J. Crossley, and T. W. Schmidt, 65 Biographies and Abstracts Monday 5 December - Session 4

“Kinetic Analysis of Photochemical Upconversion by Triplet-Triplet Japanese Society for the Promotion of Science Annihilation: Beyond Any Spin Statistical Limit,” The Journal of Physical Chemistry Letters 1(12), 1795-1799 (2010). Short-Term Visiting Fellowship (2011 -) and 3. N. J. Ekins-Daukes and T. W. Schmidt, “A molecular approach Postdoctoral Fellowship (2005). He is the Team to the intermediate band solar cell: The symmetric case,” Applied Leader of the Solar Energy Research Strength at Physics Letters 93(6)(2008). the Intelligent Polymer Research Institute, and the member of the ARC Centre of Excellence for Electromaterials Science (ACES) Centre Executive. K.8 4:00pm – 4:30pm Abstract Charge photo-generation and Ultrafast photo-induced electron transfer between recombination in conjugated a photo-excited conjugated polymer (electron polymer donor/ fullerene acceptor donor) and fullerene (acceptor) was first reported in 1992 by Sariciftci et al.1 This initial discovery has bulk heterojunction solar cells led to a number of important applications in photo- Attila J. Mozer, Tracey M. Clarke detectors, bio-sensors, light-sensitive field-effect ARC Centre of Excellence for Electromaterials Science, Intelligent transistors and plastic solar cells.2 The efficiency Polymer Research Institute, University of Wollongong, AIIM of the first bulk-heterojunction (plastic) solar cells, Building, Innovation Campus, Squires way, North Wollongong, where an intimate mixing of the electron donor / NSW 2500, Australia, electron acceptor phases created large surface [email protected], [email protected] area for efficient charge separation, was < 1%. Biography This year, the best reported certified efficiencies Dr Mozer is an Australian Research Fellow (2011 -) surpassed 8%3 making this low-cost technology and a Senior Research Fellow (2010 -) at the commercially viable. Two of the most Intelligent Polymer Research Institute at the fundamentally important questions still unresolved University of Wollongong. Dr Mozer is the lead are (i) “What is the minimum thermodynamic chief investigator of three Australian Research driving force (approximately corresponding to the Council grants focused on developing cost- potential difference between the ionisation efficient solar energy conversion systems using potential of photo-excited donor and the electron organic solar cell technology. His main expertise is affinity of the acceptor) required for efficient charge studying solar cell efficiency-determining charge separation?”; (ii) “What governs charge photo-generation and recombination reactions recombination of the photo-induced charge using time-resolved optical and electronic probes. carriers and how to minimise charge Dr Mozer has a significant track record in two of recombination in a well-intermixed donor/acceptor the major organic solar cell architectures: donor / blend with high internal surface area?” Relevant to acceptor polymer bulk heterojunction solar cells answering both of these questions is determining and dye-sensitised photo-electrochemical solar the optimum donor/acceptor domain size leading cells. to high charge separation yield and slow recombination. He has an h index of 14, and has published (since 2004) three book chapters and 33 publications In this presentation we will show that relatively with total citations exceeding 600. He has large driving force is required for efficient charge obtained his PhD from Prof. Serdar Sariciftci, the separation in the benchmark regioregular invertor of polymer solar cell technology at the Linz poly-3-hexylthiophene / PCBM bulk Institute for Organic Solar Cells, Johannes Kepler heterojunction.4 Using sub-ns and femtosecond University, Linz, Austria in 2004. He has obtained transient absorption spectroscopy, the kinetics of his MSc in Chemical Engineering from the charge photo-generation in a series of low Budapest University of Technology and bandgap polymers with deep lying LUMO energy Economics in 2002. Dr Mozer has received and thus small thermodynamic driving force will be research fellowships including the Australian presented. Research Council ARF Fellowship (2011 -), the Furthermore, in 2005 we have shown using integral mode time-of-flight and photo-induced 66 Biographies and Abstracts Monday 5 December - Session 4

charge extraction by linearly increasing voltage Principle Investigator: Institute for Molecular (photo-CELIV) techniques that bimolecular Bioscience, The University of Queensland recombination is significantly reduced in (2002-onwards) regioregular P3HT/PCBM mixture compared to the Director: Solar Biofuels Consortium (www. widely-accepted diffusion-controlled Langevin solarbiofuels.org) (2006-onwards) recombination model.5 This observation was attributed to the highly ordered, nanofibre-like Over the past 10 years, Ben Hankamer has morphology of P3HT in annealed P3HT/PCBM focused on the development of environmentally blends, reducing the chance for the electron and friendly high-efficiency biofuel production systems. hole to meet and recombine. This year, we have This area represents a rapidly expanding reported reduced recombination in a novel biotechnology. His specialization is in the structural silole-based low bandgap polymer/PCBM blend,6 biology of the photosynthetic machinery, which which enables the fabrication of relatively thick (up drives the conversion of solar energy into chemical to 300 nm) photoactive layers without a significant energy (fuels) and has published extensively on the drop in charge collection efficiency. A chemically water splitting Photosystem II complex, its light very similar polymer mixed with PCBM shows the harvesting antenna system and V-type ATPase typically observed Langevin recombination (Nature, Nature Structural Biology, TIBS, PNAS). kinetics, yet its morphology is virtually identical to Using this knowledge of the photosynthetic the reduced recombination blend, indicating that machinery, he embarked on the targeted the origin of reduced recombination may be much engineering of the green alga Chlamydomonas more complex than originally though. Alternative reinhardtii for high-efficiency biofuel production. To explanations will be presented. facilitate the development of high efficiency biofuel 1. N.S. Sariciftci, L. Smilowitz, A.J. Heeger and F. Wudl, Science systems he founded the Solar Biofuels Consortium 258 (1992) 1474. (www.solarbiofuels.org) which he now directs. The 2. C. J. Brabec, N. S. Sariciftci, and J. C. Hummelen, Adv. Funct. consortium includes eight international teams and Mater. 11 (2001) 11, 15 3. http://www.konarka.com/index.php/site/pressreleasedetail/ conducts economic analysis, bio-discovery, konarkas_power_plastic_achieves_world_record_83_ marine biology, structural biology, molecular efficiency_certification_fr biology, microbiology, genomics, metabolomics, 4. T. M. Clarke and J. R. Durrant, Chem. Rev. 110 (2010) 6736. culture optimisation and bioreactor scale up within 5. A. Pivrikas, G. Juska, A. J. Mozer, M. Scharber, K. Arlauskas, N. S. Sariciftci, H. Stubb, and R. Osterbacka, Phys. Rev. Lett. 94 a coordinated research program of parallel (2005) 176806-1 research streams. 6. T. M. Clarke, D. B. Rodovsky, A. A. Herzing, J. Peet, G. Dennler, D. DeLongchamp, C. Lungenschmied, and A. J. Mozer, Adv. Abstract Energy Mater. (2011), published online, DOI: 10.1002/ aenm.201100390 The Stern Review (The Economics of Climate Change) and the reports by the Intergovernmental Panel on Climate Change have left little doubt that concerted action is needed to develop CO2 free K.9 4:30pm – 5:00pm energy technologies. Indeed to stabilize global Towards High-Efficiency Microalgae temperature increases below 2oC as agreed in the United Nations Climate Change Conference in Biofuel Systems Cancun has been reported to require CO2 Ben Hankamer emissions stabilization by 2010-2015. Institute for Molecular Bioscience, The University of Queensland, The importance of CO2 neutral fuels in this Brisbane, Qld 4072, Australia process is highlighted by the fact that fuels make Email : [email protected], Tel : +61 7 334 62012, Fax : +61 7 334 62103 up ~80% of the global energy market. In contrast global electricity demand accounts for only 17%. Biography Yet despite the importance of fuels, almost all CO2 PhD: Imperial College London (1990-1994) free energy production systems under development are designed to drive electricity Post Doc/Research lecturer: Imperial College generation (e.g. clean-coal technology, nuclear, London (1994-2002) 67 Biographies and Abstracts Monday 5 December - Session 4

photovoltaic & wind). In contrast, and indeed almost uniquely, bio-fuels target the much larger ...... fuel market and so in the future, have clear potential to play an increasingly important role. The ...... presentation will provide an overview of the ...... physical constraints of photobiological biofuel production in terms of area, solar energy and ...... nutrient requirements before presenting advances ...... made in terms of developing microalgal biofuel systems...... Notes ...... 68 Biographies and Abstracts Tuesday 6 December - Session 5

Session 5 – Theatre 2 Our novel approach involves measuring the contact-angle of nano-sized water droplets on soft 5.1.1 10:30am – 10:45am deformable surfaces (Figure 1a.). Using this new approach together with our previously developed A novel Molecular Dynamics in-silico force measurements4, we investigate the approach for quantitative prediction adhesion of the carbon based contaminants5 onto of adhesion and wettability: the adaptive surfaces in both dry and aqueous environments. Our results show that polyethylene application to responsive surfaces glycol brushes impart dirt-shielding qualities provided that the substrate is sufficiently George Yiapanis1 , David Henry2, Evan hydrophilic and robust (Figure 1b.). Analogous to Evans3, Irene Yarovsky1 1 Applied Sciences, RMIT University, GPO BOX 2476V, 3001, the flexible hairs of the Lady’s Mantle leaf, the Melbourne, Victoria polyethylene glycol molecules provide a repulsive 2 Chemical and Mathematical Sciences, Murdoch University, energy barrier that prevents adhesion of Western Australia contaminants in water. Our new approach can be 3 BlueScope Steel Research, Port Kembla, NSW applied to test wettability and adhesion of Biography essentially any material George Yiapanis received his doctoral degree in applied physics from RMIT University in Melbourne in 2010. He is currently a postdoctoral fellow at RMIT University, in the Materials Modelling Simulation group, directed by Prof. Irene Yarovsky. His research interest is exploring full atomistic modelling of various organic and inorganic surfaces and interfaces. Presently, he is working Figure 1 a. Contact angle measurements using classical molecular on the design of responsive self-cleaning polymer dynamics. b. Contour map of an adaptive surface which surfaces, and of self-assembled monolayers as comprises of PEG brushes on top of a robust silica substrate. stable evaporation suppressants. (1) Almazán-Almazán, M. C.; Paredes, J. I.; Pérez-Mendoza, M.; M. Domingo-García a; López-Garzón, F. J.; Martínez-Alonso, A.; Abstract Tascón, J. M. D. Journal of Colloid and Interface Science 2006, 293, 353. Adhesion is an important property that dominates (2) Lee, S. A.; Oh, S. H.; Lee, W. Journal of Colloid and Interface a multitude of processes ranging from fouling to Science 2009, 332, 461.(3) Otten, A.; Herminghaus, S. nano-particle formation. For a two component Langmuir 2004, 20, 2405. (4) Yiapanis, G.; Evans, E.; Henry, D. J.; Yarovsky, I. J Phys Chem C system, adhesion can be readily measured 2010, 114, 478. through atomic force microscopy or contact angle (5) Yiapanis, G.; Henry, D. J.; Evans, E.; Yarovsky, I. In measurements.1,2 However, acquiring a Nanotechnology in Australia: Showcase of Early Career Research in Australia; Kane, D. M., Micolich, A. P., Rabeau, J. quantitative prediction of adhesion within a R., Eds.; Pan Stanford Publishing: 2011. three-component system, is not an easy task. An example of a three-component system includes a surface interacting with a dirt particle in a liquid medium. Here, using atomistic Molecular Dynamic modelling techniques, we developed an approach to carry out this exact task, allowing us to predict the dirt-shielding qualities of various responsive polymeric brushes. The surface models have been carefully designed to mimic the responsive stay-clean behaviour of the Lady’s Mantle leaf,3 and include polyethylene glycol grafted organic and inorganic substrates. 69 Biographies and Abstracts Tuesday 6 December - Session 5

Coulomb and induction forces in ionic systems. To 5.1.2 10:45am – 11:00am quantitatively evaluate the fundamental components of the interaction energy such as What can we learn from large-scale Coulomb, induction, repulsion, charge transfer and ab initio calculations of ionic liquids? dispersion, accurate energy decomposition

1 schemes are required. Currently available Ekaterina I Izgorodina schemes either cannot be used beyond a single 1 School of Chemistry, Monash University, Wellington Rd, Clayton, VIC 3800, AUSTRALIA ion pair such as Symmetry-Adapted Perturbation Theory (SAPT)3 or are not designed to treat Biography charged species such as Effective Fragment Dr Ekaterina (Katya) Pas obtained her PhD from Potential (EFP).4 Here we present a detailed the University of Muenster, in the field of analysis of these two widely used decomposition Theoretical Chemistry in 2004. Immediately after schemes in attempt to devise a new scheme for her PhD Katya accepted a postdoctoral position decomposing interaction energies of ionic systems with Dr Michelle Coote at ANU to study free radical into fundamental components. and RAFT polymerisation. In 2006 she moved to Monash University as a Research Fellow in the Ionic Liquid group of Prof. Doug MacFarlane. In 5.1.3 11:00am – 11:15am 2007 she was awarded an ARC APD Fellowship to study ionic materials from the first principles and Formation of Radical Products From appointed as a lecturer in the School of Chemistry. Activation of Phospholipid Ozonides Currently, Katya is a Senior Lecturer at Monash Univeristy leading a research group that Shane Ellis specialises in fully ab initio calculations of ionic University of Wollongong liquids and liquid electrolytes. Biography Abstract Shane Ellis completed his degree in Large-scale calculations of archetypical ionic Nanotechnology from the University of Wollongong liquids consisting up to eight ion pairs1 were in 2008. He is currently in the 3rd year of his PhD performed at the MP2 level of theory in at the University of Wollongong looking at the combination with a triple-ξ doubly polarised applications of surface ionization mass Ahlrichs type basis set, TZVPP. These calculations spectrometry approaches for lipid analysis and showed that dispersion interactions due to imaging. He spent 2 months at Professor Graham electron correlation increased rapidly with Cooks Lab at Purdue University, Indiana, USA increasing number of ion pairs in the cluster. For looking at the distribution of lipids in the human imidazolium-based ionic liquids the dispersion lens by desorption electrospray ionization mass contribution was up to 20% of the overall energy, spectrometry imaging. His research is partly thus emphasising the importance of electron funded by the Centre of Excellence for Free correlation effects as cluster size increases. These Radical Chemistry and Biotechnology. results also reflect the presence of all possible Abstract inter-ion interactions, including like-ion dispersion interactions such as inter-alkyl chains. Using the Ozone is responsible for the oxidation of many Fragment Molecular Orbital approach in unsaturated organic compounds in the combination with the MP2 level of theory2 atmosphere. These reactions can occur in the gas three-body inter-ion interactions were established phase or on surfaces such as those provided by to be necessary in describing Coulomb forces with organic aerosols. Importantly, ozonolysis can give accuracy below 1 kJ mol-1, whereas two-body rise to radical species (e.g. OH radicals) that are corrections were already enough for dispersion able to propagate further oxidation, although the forces. A thorough analysis of charge transfer precise mechanisms of radical formation are not between ions with increasing cluster size was well understood. Using desorption electrospray performed to understand its influence on the 70 Biographies and Abstracts Tuesday 6 December - Session 5

ionisation mass spectrometry we have observed products arising from the reaction of ambient 5.1.4 11:15am – 11:30am ozone (present in laboratory air) with unsaturated lipids. For example, analysis of the unsaturated The Distal Effect of Electron- phosphatidylcholine (PC), PC (18:1n9/16:0) gives Withdrawing Groups on the Stability rise to an abundant ion 48 Da above the [M+Na]+ of Peptide Enolates and its ion of the parent lipid. Activation of the putative Exploitation in Synthesis ozonide ion, [M+Na+O3]+, by collision induced dissociation (CID) on an ion-trap mass Junming Ho1, Christopher J. Easton1, Michelle spectrometer revealed ions corresponding to the L. Coote1 mass of aldehydes and carbonyl oxides (i.e., 1 ARC Centre of Excellence for Free Radical Chemistry and Criegee intermediates) although the structure of Biotechnology, Research School of Chemistry, Australian the latter has not been determined. Such ions are National University, Canberra, ACT 0200, Australia shown to be indicative of the double bond position Biography and have analytical utility in the structure Junming Ho is a post-doctoral fellow with Michelle elucidation of naturally occurring unsaturated Coote at the ANU where he also recently lipids. In addition, dissociation of the ozonides completed his PhD. His research involves the use yields several product ions with masses of computational and practical chemistry to suggestive of odd–electron species. These radical understand chemical reactivity and their ions are proposed to form following homolytic associated applications in synthesis and cleavage of the O-O bond of the secondary biochemistry. ozonide and consistent with this, their mass is observed to shift with the double bond position(s) Abstract in the parent lipid. The structure of these radical Normally amides and esters exhibit much weaker ions has been further probed using subsequent carbon acidities than ketones mainly as a result of fragmentation via CID (i.e., MSn) and ion-molecule the effects of the various carbonyl carbon reactions with adventitious dioxygen present in the substituents to attenuate resonance stabilisation of ion-trap. Both approaches show behaviour the corresponding enolates. In a recent consistent with radical formation. These results computational study,1 we predicted that confirm the production of radicals directly from the N-electron-withdrawing substituents, hydrogen decomposition of activated secondary ozonides in bonding and protonation at amide nitrogen the gas phase and may have significance for selectively increase the acidity of a distal proton understanding the fate of long-lived ozonides in adjacent to the amide carbonyl, to the extent that the atmosphere. Finally the characteristic the a-carbonyl acidity of some N-substituted fragmentation behaviour of secondary ozonides amides exceeds that of typical ketones. In this (described above) will be compared to contribution, the origin of the distal effect is [M+Na+O3]+adducts formed in gas phase examined using high-level ab initio methods and encounters between ozone and ionized, its relevance to certain enzymatic reactions is unsaturated lipids [1] and may provide evidence for highlighted. Using a combination of theory and the existence of the more elusive primary ozonide experiment, the synthetic utility of the effect is also in the latter experiment. demonstrated through the controlled References stereochemical inversion of amino acid (1) Poad, B. L. J., Pham, H. T., Thomas, M. C., Nealon, J. R., Campbell, J. L., Mitchell, T. W., Blanksby, S. J., Ozone-Induced derivatives.2 Dissociation on a Modified Tandem Linear Ion-Trap: Observations 1. Ho, J.; Easton, C. J.; Coote, M. L. J. Am. Chem. Soc. 2010, of Different Reactivity for Isomeric Lipids. J. Am. Soc. Mass 132,5515. Spectrom. 2010, 21, 1989-1999. 2. Ho, J.; Coote, M. L.; Easton, C. J. J. Org. Chem. 2011, 76, 59 07.

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ever reported for molecular properties of this 5.1.5 11:30am – 11:45am fascinating molecule. Molecular magnetic properties: benchmarking and applications 5.1.6 11:45am – 12:00pm David J. Wilson1, Trygve Helgaker2, Antonio Rizzo3 Molecular Design Rules for 1 La Trobe Institute for Molecular Science, La Trobe University, Frequency-Based, Universal Melbourne, Australia. Quantum Computers 2 Centre for Theoretical and Computational Chemistry, University of Oslo, Norway. Laura K. McKemmish1,2*, David J. 3 ICPF-CNR, UoS di Pisa, Area della Riccerca, via G. Moruzzi 1, 3 3 4 56124 Pisa, Italy. Kedziora , Graham R. White , Noel S. Hush , Jeffrey R. Reimers1 Biography 1 School of Chemistry, The University of Sydney, Sydney, NSW David Wilson is a senior lecturer in the Dept of 2006 Australia 2 Research School of Chemistry, Australian National University, Chemistry at La Trobe University, which he joined Canberra, ACT 2601 Australia in 2005. He completed a PhD under Prof Ellak von 3 School of Physics, The University of Sydney, Sydney, NSW Nagy-Felsobuki in Newcastle, before a 2006 Australia postdoctoral position at the University of Oslo with 4 School of Molecular Biosciences, The University of Sydney, Sydney, NSW 2006 Australia Prof. Trygve Helgaker. Dr Wilson is a contributing * [email protected] author to the Dalton program. His research interests include theoretical development and Biography applications, which span from small molecules Laura McKemmish completed her Honours at the (gas-phase chemistry) to ‘medium’ size (metal University of Sydney in 2010, where her research chemistry) and very large molecules (biomolecular on frequency-based quantum computers and modeling). quantifying the accuracy of adiabatic Abstract approximations was inspired by the benefits that considering theoretical chemistry and quantum We report benchmark studies of DFT and computation together. She has just started a PhD CCSD(T) calculated magnetizabilities for a series at the Australian National University on developing of 22 fluorine-containing molecules, systems for a method of quantifying the accuracy of which the calculation of magnetic properties is computational chemistry calculations. She has particularly challenging. All calculations make use researched a variety of topics, including of London atomic orbitals (the GIAO approach), spectroscopy, biophysics, computational while basis sets up to aug-cc-pV6Z have been chemistry (of the Creutz-Taube ion and aromatic employed. Statistical analysis of results provides dimers), ionic liquids, quantum consciousness insight into the performance of various density and astronomy. She has chosen to specialise in functionals in the calculation of magnetic theoretical chemistry. properties. Abstract Several applications will be presented, with results compared to available experimental data. This NMR is a widely used technique through chemistry includes the set of fluorine containing molecules, and biochemistry, but the extensive experimental for which the link with aromaticity will be explored. equipment and nuclear-spin-manipulation An investigation of PF3 indicates unusually slow techniques that have been developed for these basis set performance (up to aug-cc-pV6Z), and applications can also be applied to allow the need to explicit core basis functions (up to molecules to function as nuclear-spin-based aug-cc-pCV5Z). Results for ferrocene will also be quantum registers for quantum computing presented. These coupled cluster results represent applications. Quantum computers and quantum the largest and likely most accurate calculations information processors (QIPs) present a promising 72 Biographies and Abstracts Tuesday 6 December - Session 5 paradigm of computing, including exponential Session 5 – Main Theatre speedup to computational simulation of quantum systems [1]. Quantum registers differ from the 5.2.1 10:30am – 10:45am classical bits found in modern digital computers as they do not need to exist only in eigenstates but Single molecule fluorescence can also exist as an arbitrary linear combination of microscopy: visualising DNA eigenstates [2]; the simplest quantum register is a replication and repair dynamics qubit made from a quantum system that has two discrete eigenstates, such as the spin of a 1H or within living E. coli cells 13C nucleus. In an NMR-based QIP (or other Andrew Robinson1, Meghna Patel2, molecular-based QIPs such as those built on Elizabeth A. Wood3, Roger Woodgate4, Michael M. rotational, electronic, or vibrational spectroscopy), Cox3, Myron F. Goodman2 and Antoine M. van systematically controlled electromagnetic pulses Oijen1 applied to the whole system implement all gates to 1 Zernike Institute for Advanced Materials, University of allow computation[1]. Two types of gates are Groningen, Groningen 9747 AG, The Netherlands required in a QIP, one-qubit gates which act on 2 Departments of Biological Sciences and Chemistry, University single spins, and two-qubit gates which modify of Southern California, Los Angeles CA 90089, USA one spin based on the state of another. 3 Department of Biochemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA Over 46 molecules have been used in NMR-based 4 Laboratory of Genomic Integrity, National Institute of Child Health and Human Development, National Institutes of Health, QIPs, the two largest molecules studied containing Bethesda, Maryland 20892-3371, USA 7 and 12 qubits (independently controllable nuclear spins). Some molecules function well, Biography others poorly. For example, histidine (12 qubits) Andrew completed his PhD research in 2007 in allows the spin of an initially polarized chin proton Bridget Mabbutt’s structural biology lab at to be passed to just 7 of other 11 qubits. We Macquarie University, Sydney. He then moved to provide the first explanation of why this is the case, Wollongong to work as a postdoc in Nick Dixon’s describing basic molecular design rules for NMR biochemistry lab, where he used xray (etc) quantum register design. We show how crystallography to study the proteins involved in standard GAUSSIAN calculations for the NMR (etc) DNA replication in bacteria. Late 2010 he moved to spectra properties can be used to make Antoine van Oijen’s single molecule biophysics lab quantitative predictions of functionality, as well as at the University of Groningen in The Netherlands, a series of simplistic chemical structure rules for where he is studying DNA replication and repair in qualitative prediction and analysis. Our analysis is live bacterial cells. based on the effects that spectral congestion has on inhibiting the operation of two-qubit gates. Abstract The ability to scale NMR quantum computers to Decades of genetic studies and in vitro analyses larger sizes is severely limited because of many have painted a remarkably detailed picture of how factors. Our analysis of the two-qubit gates shows bacteria maintain their chromosomes. By carefully that in general their construction becomes coordinating the activities of individual DNA exponentially more difficult as the register size replication and repair proteins, bacteria are increases. By following our design rules, this capable of faithfully maintaining their genetic scaling can be reduced to linear or near-linear information whilst dividing rapidly and responding scaling, thus enabling much larger registers to be to changing environmental conditions. Underlying demonstrated. We use GAUSSIAN calculations this ability are highly dynamic protein interaction for an acetylene tetramer to show how a fully networks that are constantly remodelled in order functional 25-qubit register could be designed. to facilitate discontinuous replication of the chromosomal DNA and to allow any sites that become damaged to be repaired. While these networks and their players are now generally well 73 Biographies and Abstracts Tuesday 6 December - Session 5

understood, how these processes are put into play and Microspectroscopy Laboratories under the during the course of a cell cycle and how stressed direction of Associate Professor Trevor Smith. cells transition from DNA replication to repair Abstract remain to be determined. In recent years, several new techniques have been We are studying the coordination of DNA proposed for surpassing the diffraction limit in replication and repair processes in living E. coli fluorescence microscopy [1]. One of these cells using recently developed methods for techniques is structured illumination microscopy fluorescence microscopy with single molecule (SIM) [2, 3], where a fine grating is level sensitivity. Such sensitivity is necessary as most DNA replication and repair proteins are projected onto the sample, and the final image is maintained at very low copy number and are reconstructed froma set of images taken at active at only a few select sites within the cell. We different grating positions. Although the resolution are using strains of E. coli in which subunits of improvement is limited to a factor of two, pulsed DNA pol III and DNA pol V are fused to bright lasers, scanning or special properties of the fluorescent proteins, allowing us to measure fluorophores are not needed. It has been shown cellular protein concentrations and quantify that SIM is fast enough to image slowly moving proteins localised at replication and repair sites. structures in living We have developed techniques that uniquely allow cells [4, 5]. SIM is based on the projection of a fine us to make such measurements within rapidly grating into the sample, and gathering information growing and dividing cells. By imaging cells within in the form of Moir´e fringes. When two high- flow devices, we can also introduce DNA frequency, i.e. high spatial resolution patterns are damaging agents and determine their effect on the multiplied (superimposed), Moir´e fringes appear. replication and repair processes. We are using These fringes carry information in low resolution these techniques to characterise multi-fork format, which is observable through a normal light replication in rapidly dividing cells and to monitor microscope. If the known grating pattern is then changes in the steady state concentration and removed computationally from the unknown localisation of DNA pol V following UV-induced sample pattern, it is possible to restore previously DNA damage. unobservable details about the sample. For the restoration of the high resolution information a minimum of three images are needed where the 5.2.2 10:45am – 11:00am grating pattern is moved between the images, and a minimum of 3 grating directions are needed for Structured IlluminationMicroscopy isotropic resolution improvement in the lateral of Living Cells plane. Liisa M. Hirvonen, Trevor A. Smith (a) (b) (c) Ultrafast and Microspectroscopy Laboratories, ARC Centre of Figure 1: Moir´e fringes: If an unknown sample Excellence for Coherent X-Ray Science, School of Chemistry, University of Melbourne, Australia pattern (a) is multiplied by a known illumination email: [email protected] pattern (b), Moir´e fringes appear Biography (c). If the illumination pattern is removed computationally, previously unobservable details Liisa did her BsC and Phd in King’s College can be restored. structured illumination provides a London. During her PhD, Liisa built one of the first cheap and relatively easily implementable method setups for structured illumination microscopy for improving lateral resolution and reducing under the supervision from Professor Rainer out-of-focus blur in fluorescence microscopy. No Heintzmann. After completing her PhD, she took a special properties are required from the position as a post-doc in the School of Chemistry, fluorophores, and pulsed lasers and scanning are University of Melbourne, to develop super- not needed. We are currently using this method to resolution microscopy techniques in the Ultrafast image both living and fixed mammalian cell 74 Biographies and Abstracts Tuesday 6 December - Session 5

samples, as well as living yeast cells, polymers for colloids, proteins and macromolecules, and is a solar cells, and botanical samples. routine technique for the determination of particle References size in such Brownian systems. Dynamic light [1] L. M. Hirvonen, T. A. Smith, “Imaging on the nanoscale: scattering can make accurate measurements over Super-resolution fluorescence microscopy,” Australian Journal of Chemistry 64, 41-45 (2011). a very short timescale, is non-invasive, requires [2] R. Heintzmann, C. Cremer, “Laterally modulated excitation very little sample, and has a high sensitivity, microscopy: Improvement of resolution by using a diffraction making it a perfect tool to investigate living grating,” Proceedings of SPIE 3568, 185-195 (1998). biological cells. [3] M. G. L. Gustafsson, “Surpassing the lateral resolution limit by a factor of two using stuctured illumination microscopy,” Journal of Early in the development of DLS, its potential for Microscopy 198, 82-87 (2000). studying bacterial motility was investigated [1]; [4] P. Kner, B. B. Chhun, E. Griffis, L.Winoto, M. G. L. Gustafsson, “Super-resolution video microscopy of live cells by structured however, these investigations were complicated by illumination,”Nature Methods 6, 339-342 (2009). a lack of understanding of the details of cell [5] L. M. Hirvonen, K. Wicker, O. Mandula, R. Heintzmann, motility, as well as equipment limitations, and were “Structured illumination microscopy of a living cell,” European never seriously pursued. Recently, a new Biophysics Journal38, 807-812 (2009). microscope technique has been developed based on the principles of DLS. This technique, called differential dynamic microscopy (DDM), has been 5.2.3 11:00am – 11:15am applied to the study of colloidal dispersions [2], and found to be a suitable tool in the investigation Differential Dynamic Microscopy and of bacterial motility [3]. Dynamic Light Scattering studies of We report on preliminary investigations of the Bacterial Motility motility of E. Coli, and other motile bacteria, using R. Nixon-Luke1, G. Bryant1, C. Carnovale1, V. DDM and DLS. We observe that the correlation A. Martinez2, W.C.K Poon2 functions exhibit two distinct decays: the faster 1 School of Applied Sciences, RMIT University, GPO Box 2476, decay being due to the self-propelled velocity Melbourne, Victoria, 3000 (motility), and the second, slower decay being due 2 SUPA and COSMIC, School of Physics & Astronomy, The to the normal diffusive motion. University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, United Kingdom These functions were analysed using the model Biography proposed by Nossal, Chen and Lai [1] and revised by Stock [4], which was found to provide good Reece complete a Bachelor of Applied Science agreement under most conditions. This analysis (Honours) at RMIT University and has commenced yields the velocity distributions, the average his PhD. His research interests include velocities and the fraction of non-motile cells. The applications of light scattering techniques and diffusion coefficients of the cells can be either an development of novel instrumentation input into the model, or a free parameter. We will Abstract discuss the application of the techniques to other motile systems. Cell motility is an important characteristic of many biological processes, and is ubiquitous in unicellular organisms such as bacteria. The bacterium Escherichia coli is a well studied model system for understanding cell motility. These cells execute random walks by alternating between swimming (or ‘running’) at speeds of tens of microns per second (for ~ 1 second), and then tumbling (changing direction) for 0.1 s. Dynamic Light Scattering (DLS) has long been used for the measurement of Brownian motion in 75 Biographies and Abstracts Tuesday 6 December - Session 5

lifetimes. This reverses the practice of comparing 5.2.4 11:15am – 11:30am REDOR data to dephasing curves simulated for several preconceived structural models, by Revisiting Boltzmann: disentangling providing the information necessary to construct solid-state NMR measurements of models based on unbiased data analysis. In the heterogeneous model membrane case of chemical shift tensor analysis, we apply systems the method to arbitrarily complex phospholipid mixtures as model membranes systems for John D. Gehman1, Marc-Antoine Sani1, analysis of subtle perturbations, for example by Frances Separovic1, Anil K. Mehta2 association with antimicrobial peptides. 1 School of Chemistry, Bio21 Institute, University of Melbourne, VIC 3010 Australia; [email protected] The Boltzmann Statistics method also offers 2 Chemistry Department, Emory University, Atlanta, GA 30322 intriguing philosophical implications, as it gives the USA broadest, and perhaps most “honest” probability Biography distribution consistent with the data, but also helps to determine which data points hold the greatest After getting his undergraduate degree at Temple information content, such that experimental time University in Philadelphia, John worked for five can be focussed on gaining the best signal-to- years at Merck in the Research Laboratories as a noise where it is likely to benefit most. biochemist in the Department of Antiviral Enzymology. He moved next to Yale for his PhD, where he shifted to more physical disciplines, working and studying between the Biophysics 5.2.5 11:30am – 11:45am (MB&B) and (Physical) Chemistry departments. Liposomes: Stable or Kinetically After a short post-doc, also at Yale, John moved Trapped? again a bit further to Australia, where he is now an Australian Research Council Future Fellow in Adam Mechler1 and Mubin S. Huda2 Chemistry at Melbourne University. He has two 1 Department of Chemistry, La Trobe University, Bundoora beautiful daughters who stay up way too late, Campus, Bundoora, VIC 3086, [email protected] especially when he’s in charge. 2 Department of Chemistry, La Trobe University, Bundoora Campus, Bundoora, VIC 3086, [email protected]. Abstract au On the one hand, solid-state NMR is ideal for Biography studying disordered materials that are difficult or Dr. Mechler has obtained his PhD at the University impossible to study by other means; on the other of Szeged, Hungary, in physics/materials science. hand, analysis of the resulting data is often His interest in biological nanostructures lead to 3 challenging, and requires iteration with extensive years of postdoctoral work at the University of modelling. We will discuss two examples: Califonia, Santa Barbara on the atomic force heterogeneous distributions of chemical shift microscopy of biomolecules, and then a research tensor parameters, and distributions of fellowship at Monash University with a sharpening internuclear distances in rotational-echo double- focus on lipid membranes. He joined La Trobe resonance (REDOR) data. A method that uses an University as a senior lecturer in 2009. adaptation of Boltzmann statistics maximum entropy will be described, which provides for a Abstract model-free approach to analysis of this type of Liposomes: spherical vesicles of phospholipid troublesome data. bilayers are among the most studied self- In the case of REDOR data, the method can reveal assembled structures, largely due to their multiple distances with relatively few data points, relevance to biology through mimicking cell which is of particular benefit in application to membranes, and the potential applications in biological systems where relaxation limits signal biotechnology to support enzymatic processes in vitro. From the physical chemistry point of view, 76 Biographies and Abstracts Tuesday 6 December - Session 5

phospholipid self-assembly might be seen as a spontaneous process, where the size and shape 5.2.6 11:45am – 12:00pm of the liposomes is the result of a free energy minimizing process. In this view the energy The Effect of Crystallization on increase inherent in the curvature tension is Protein Quaternary Structure compensated for in entropic terms, such as the 1 entropic advantage of a highly dispersed system Donald G Vanselow 1 nativeproteins.blogspot.com 54 Greenways Rd., Glen Waverley over the well ordered lamellar phase. Thus the VIC 3150, Australia. [email protected] liposome suspension is in equilibrium; the liposomes are thermodynamically stable. However, Biography the potential of liposomes for reaching an Dr Vanselow is a Thermodynamicist and equilibrium is frequently questioned. Calculations Biochemist interested in the interaction of these of lipid residence time in the aggregate based on fields throughout his career. He was a Lecturer at critical micelle concentration predict that the University of Melbourne from 1975 to 1978 and liposomes would not change on an observable Research Scientist in CSIRO from 1979 to 1983. timescale; they are kinetically trapped. He then worked in private industry before joining Controversially, in the literature several articles Monash University as a Scientific Manager in empirically support the thermodynamic equilibrium Biochemistry in 1989. His interest in protein model. structure and function began there. He left Here we present the evidence of size evolution of Monash in 1998 and has continued his research liposome suspensions from dynamical light while engaged in school-teaching. scattering measurements for three different Abstract compositions: neat dimyristoyl phosphatidyl- choline (DMPC), DMPC:cholesterol 9:1 and Protein crystallization involves the conversion of a DMPC:DM phosphatidyl-glycerol 4:1. In all cases, liquid protein-in-water phase into a crystalline an initial broad and highly polydisperse population water-in-protein phase. NMR studies support the evolved into a well defined, stable size distribution, view that the tertiary structures of proteins are which was bimodal for DMPC and usually very similar in both phases, but because of DMPC:cholesterol 9:1. We used fluorescent the size limitation of NMR it has been impossible to imaging to confirm that the reduction in accurately measure differences, if any, in the polydispersity was not caused by sedimentation. quaternary structures (arrangements of subunits). We demonstrate that polydispersity can be For want of any counter-proposal in the early days caused by the aggregation of small liposomes, of x-ray crystallography, it is now widely assumed and that temperature alone is a sufficient, and that crystallization has little or no effect on reversible, control of this aggregation. It is thus quaternary structure. unclear if the observed reduction in polydispersity over time is the result of the slow separation of This presentation will show how the various liposomes from aggregates or an actual evolution measurements of the surface energy of aqueous of the sizes of individual liposomes (or a mix of the interfaces can be combined to reveal the chemical two); the final narrow size distributions however potential of water as a function of distance from an confirm that in either case liposomes appear to interface. This will be a refinement of an earlier form with a size preference. These results suggest model [1]. The extra chemical potential of water that the balance between the adhesive van der near an interface is responsible for the Waals and repulsive steric (protrusion, undulation, hydrophobic effect, which, in turn, is responsible peristaltic etc) forces has a strong effect on the for the binding of proteins to each other. The other population homogeneity of liposome suspensions. significant effect at protein-protein interfaces is electrostatic. Detailed modelling [2] has shown that this is usually repulsive relative to opening the 77 Biographies and Abstracts Tuesday 6 December - Session 5

interface to water because of the affinity of water for charges (solvation energy)...... For a model protein it will be shown that the ...... crowding accompanying crystallization weakens the hydrophobic effect. Repulsion due to solvation ...... energy then opens the original interfaces leading ...... to further crowding elsewhere because the system cannot expand. Ultimately the parts of the protein ...... that can come into contact are those with minimal ...... solvation energy - the so-called hydrophobic patches. This is what is observed in crystals...... An animation of the protein dihydrodipicolinate ...... synthase (DHDPS) transforming from its native ...... ovoid shape [3] into the torus seen in crystals will be shown...... Mention will be made of the advances in ...... understanding the mechanisms of protein function ...... that result from reassembly of crystal structures ...... into physically and biologically realistic forms. Refs: ...... [1] Vanselow, D. G. 2002. Role of constraint in catalysis and high-affinity binding by proteins, Biophys. J. 82: 2293–2303...... [2] Hendsch, Z. S., B. Tidor. 1994. Do salt bridges stabilize proteins? A continuum electrostatic analysis. Protein Sci. 3: ...... 211-226...... [3] The data-base of native protein structures is at www. nativeproteins.net76.net/gallery/index.htm ...... Papers describing the structures and discussing related issues are at http://nativeproteins.blogspot.com ...... Both sites are maintained by the author...... Notes ...... 78 Biographies and Abstracts Tuesday 6 December - Session 6

Session 6 – Theatre 2 spectrometer (PES) to monitor the photoelectrons detached by UV radiation. As mass spectrometry 6.1.1 1:15pm – 1:45pm is applied it is possible to investigate larger clusters of the form X-…Mn in a step wise fashion, thereby Anion Photoelectron Spectroscopy bridging the gap between gas and bulk phase of Ionic Complexes and Clusters contexts. We complement our experiments with high level Duncan A. Wild, Kim M. Lapere, Stephen G. ab initio calculations (up to CCSD(T)/aug-cc-pvtz). Dale, Allan J. McKinley We predict structures and energetics for the Chemistry, School of Biomedical, Biomolecular, and Chemical Sciences, The University of Western Australia, anion-molecule and radical-molecule van der M313 35 Stirling Hwy, Crawley, WA, 6009, Waals complexes, to aid in interpretation of the [email protected] spectra. We also produce multi-dimensional Biography potential energy surfaces. This contribution will highlight our recent work we have undertaken on Dr Duncan Wild completed a Bachelor of Science the halogen anion-molecule complexes and with Honours at the University of Melbourne, clusters. where he also undertook a PhD researching infrared spectroscopy of size-selected anion complexes and clusters. In 2003 he received an Alexander Von Humbolt Fellowship to undertake 6.1.2 1:45pm – 2:00pm research at the Max Planck Institute for Ion Mobility Mass Spectrometry Biophysical Chemistry in Göttingen, Germany. During this time he investigated the timescales for Reveals New Insights into Structure energy relaxation of carotenoids, spectroscopy of and Assembly of Protein Complexes neutral stilbene-alkane gas phase complexes, and 1 1 assisted in the construction of a photoelectron Tara Pukala , Antonio Calabrese , Danielle 1 1 spectrometer. Dr Wild came to The University of Williams , Yanqin Liu 1 School of Chemistry and Physics, University of Adelaide, North Western Australia in 2007 where he has Terrace, Adelaide, SA, 5005, [email protected] constructed a Time Of Flight Mass Spectrometer coupled to a photoelectron Spectrometer in order Biography to study anion-molecule complexes of Dr Tara Pukala obtained a PhD from the University atmospheric and astronomic interest. of Adelaide (with J.H. Bowie) which was followed Abstract by a postdoctoral role at the University of Cambridge, UK (with C.V. Robinson). She returned To understand the reactions that occur between to a lectureship position at the University of radicals and molecules one ultimately requires an Adelaide in 2008, where she has established a intimate knowledge of the potential energy surface research group focussed on the development and governing the reaction. Such surfaces are routinely application of mass spectrometric and related produced from ab initio calculations however their technologies for the investigation of biomolecular accuracy requires critical assessment. This can be systems. achieved by applying spectroscopy to radical- molecule complexes which are features of the Abstract reactive potential energy surface. Protein-protein interactions play important roles in At the University of Western Australia we have controlling cellular processes, and offer new constructed an apparatus which allows us to targets for therapeutic intervention. However, the perform photoelectron spectroscopy of mass structural variability and transient nature of selected anion-molecule complexes and clusters. biological complexes means their architecture and The TOF-PES consists of a time of flight (TOF) interactions can be difficult to characterise using mass spectrometer for selection of a specific traditional methods. Mass spectrometry has anion-molecule complex, and a photoelectron emerged as a powerful tool for the analysis of such 79 Biographies and Abstracts Tuesday 6 December - Session 6

systems, due to its ability to investigate protein Interface Scientists. Michelle leads the Soft assemblies at all levels of structural complexity. In Condensed matter Labs at the University of particular, ion mobility-mass spectrometry (IM-MS) Melbourne with expertise in lipid-peptide provides not only mass but shape information of interactions and the action antimicrobial peptides, native protein assemblies, making it possible to the biophysical properties of microbes, particularly define protein complex identity, stoichiometry, size, the bacterial glycocalyx and cell wall, and structural arrangement and subunit interactions in self-assembled nanostructures for targeted drug a single experiment. delivery, separations and high-density storage. Recently her group has developed Here we describe the design and synthesis of multidimensional fluorescence spectroscopies and novel mass spectrometry amenable cross-linking direct nanomechanical force methodologies for reagents, which can be used to stabilise protein- studying live cells. protein interactions by forming covalent bonds, and if cross-linked sites are identified, can yield Abstract clues about protein binding interfaces. In tandem With the increased prevalence of superbugs, with an IM-MS based approach, we show that it is pathogens resistant to antibiotics, research is possible to describe low-resolution models of focussing on novel ways of interrogating the protein complexes of previously unknown behaviour of bacteria and the mechanisms by structure that are not amenable to traditional which they protect themselves. It is thought that structure biology approaches. We will discuss bacterial surface polymers (fimbriae, current results from various systems under study lipopolysaccharide and capsular glycocalyx) are in our research group, including calcium- key components of cell survival. However, the calmodulin-peptide regulatory complexes, the 10 roles of these surface polymers and their protein DNA transcription factor assembly TFIIH inter-relationships are not understood. and aggregation products of alpha synuclein associated with Parkinson’s Disease. Here, we show how Atomic Force Microscopy (AFM) can be used to measure the nanomechanical properties of the surface of individual, live bacterial cells, in situ, to give insights 6.1.3 2:00pm – 2:15pm into the biophysical behaviour of bacterial surface Nanomechanics of live bacterial cells polymers. Our results focus on Klebsiella pneumoniae, an opportunistic pathogen that Michelle L Gee1 causes diseases such as pneumonia, urinary tract 1 School of Chemistry, University of Melbourne, Parkville 3010 infections, surgical wound infections and infection Australia, [email protected] of the blood, known as bacteremia. We show for Biography the first time that AFM nanomechanical data for wild type Klebsiella pneumoniae and its genetically Michelle Gee is a physical chemist with particular manipulated mutants give insights into the interests in intermolecular and surface nano-scale biophysical structure and role of the cell capsule forces in cellular and biomimetic systems, and and fimbriae in cell survival and cell adhesion. nanostructures and molecular assemblies. She received her PhD from the University of Melbourne and subsequently held research fellowships at the University of California Santa Barbara and Princeton University. Michelle has held external appointments that include visiting chairs in the Departments of Physics and Chemical Engineering at Carnegie Mellon University and at CNRS. She currently serves on the editorial board of Soft Materials and is an elected member of council to the International Association of Colloid and 80 Biographies and Abstracts Tuesday 6 December - Session 6

Abstract 6.1.4 2:15pm – 2:30pm Electrospray ionisation (ESI) of methanolic Gas-phase structures of two isomers solutions containing a mixture of the nucleoside deoxyguanosine, dG, incubated with Cu(NO ) of deoxyguanosine radical cation: 3 2 resulted in the formation of a range of ions, experiments and theory including doubly charged copper nucleoside

1 2 complexes [CuIIdGn]2+, with n ranging from 2 to Linda Feketeová , Bun Chan , George N. 1 Khairallah1, Vincent Steinmetz3, Elizabeth Yuriev4, 10. Collision-induced dissociation (CID) of these Philippe Maitre3, John D. Orbell5, Leo Radom2, complexes proceeds via a number of different Richard A.J. O’Hair1 pathways that depend on the size of the cluster, n. 1 ARC Centre of Excellence for Free Radical Chemistry and When n = 3, monomeric radical cations are formed Biotechnology, School of Chemistry and Bio21 Institute of via redox processes. When n = 4, dimeric radical Molecular Science and Biotechnology, The University of cations are formed. A key finding is that the radical Melbourne, 30 Flemington Road, Parkville, VIC, 3010, Australia, [email protected] cations of dG have fragmentation patterns that •+ 2 School of Chemistry, University of Sydney, NSW, 2006, depend on the way they are formed. Thus, dG Australia, [email protected] formed directly in the ESI source or via CID of 3 Laboratoire de Chimie Physique, Université Paris Sud, 15, [CuIIdG3]2+ complex fragment in the same way, avenue Jean PERRIN, Orsay Cedex, 91405, France, philippe. [email protected] giving the radical cation of the guanine base at m/z 4 Medicinal Chemistry and Drug Action, Monash Institute of 151 via cleavage of the N-glycosidic bond. In Pharmaceutical Sciences, Monash University, Parkville, VIC, contrast, the CID spectra of radical cation formed 3052, Australia. [email protected] II 2+ •+ •+ via the sequences [Cu dG4] → dG2 → dG is 5 School of Engineering & Science, Victoria University, Werribee, dominated by the loss of CH O and further loss of VIC, 3030, Australia, [email protected] 2 C2H3O2 from the sugar moiety. In addition, infrared Biography (IR) fingerprint spectra of the two type of dG•+, Linda studied physics at the Comenius University recorded using a Free Electron Laser coupled with in Bratislava, Slovakia, where she specialized in a quadrupole ion-trap, confirm that two different plasma physics. As an undergraduate, she visited isomers are obtained depending on the way they Leopold-Franzens University in Innsbruck, Austria, are formed. These different fragmentation several times, to study electron interactions with reactions are attributed to different tautomeric nucleobases. Linda received her PhD in physics structures of the radical cations. MS/MS, quantum from Leopold-Franzens University in 2006 with chemical calculations, gas-phase IR spectroscopy, focus on ion-surface interactions of charged and ion-molecule reactions were used to molecular ions. Afterwards she got awarded a determine the possible structures of these visiting fellowship to work at Queen�™s tautomeric radical cations. [1] Feketeová, L.; Yuriev, E.; Orbell, J. D.; Khairallah, G. N.; O’Hair, University Belfast to build a new experimental R. A. J. Int. J. Mass Spectrom. 2010, 304, 74-82 setup to study ion-molecule reactions in the gas phase with well defined ion kinetic energies. Afterwards she obtained European Science Foundation fellowship, to work at Aarhus University, Denmark, on electron scattering experiments. After arriving in Australia, she joined synchrotron group at Monash University before she got awarded an ARC International Fellowship with Prof. O�™Hair from The University of Melbourne in 2008. In 2010 she was awarded an ARC Postdoctoral Fellowship to study biomolecules and biomolecular clusters. 81 Biographies and Abstracts Tuesday 6 December - Session 6

6.1.5 2:30pm – 2:45pm Attaching Molecular Hydrogen to Atomic Ions Evan Bieske2, Viktoras Dryza1, 1 School of Chemistry, University of Melbourne, Parkville 3010, [email protected] 2 School of Chemistry, University of Melbourne, Parkville 3010, [email protected]

Biography FIG. 1: Binding energies for M+-H2 complexes deduced through thermochemical measurements. Infrared spectra have been Evan Bieske has been at the School of Chemistry, obtained for complexes with hatched bars, allowing extraction of University of Melbourne for 15 years. He is detailed structural information. The vibrational frequencies of H2 primarily concerned with the spectroscopy of and D2 are marked on the right, indicating which complexes can be studied using resonance enhanced photodissociation molecular ions and ion clusters. spectroscopy. Abstract This talk will focus on our laser spectroscopic studies of small molecular complexes, in which 6.1.6 2:45pm – 3:00pm one or more hydrogen molecules is attached to an Which Density Functionals can be atomic cation (Li+-H2, Na+-H2, Cr+-H2, B+-H2 and Ag+-H2) or anion (Cl--H2, Br--H2, I--H2). reliably applied to Main Group These simple complexes serve as model systems Thermochemistry? for understanding the bonding of dihydrogen to 1,2 2 charged sites in solid materials including zeolites Lars Goerigk , Stefan Grimme 1 School of Chemistry, The University of Sydney, Sydney, New and metal organic frameworks which are currently South Wales 2006, Australia being investigated for hydrogen storage.3 The 2 Theoretical Organic Chemistry, Organisch-Chemisches Institut, infrared spectra, which feature full resolution of University of Münster, Corrensstr. 40, 48149 Münster, Germany rotational structure, are recorded by monitoring Biography charged photofragments, and deliver detailed information on the manner in which H2 molecules 2003-2008: Studies in Chemistry, University of interact with metal cations and halide anions. In Münster, Germany some cases, the onset of dissociation at a 2008-2011: PhD Thesis with Prof. Stefan Grimme, particular rovibrational level allows us to place University of Münster, Germany extremely narrow bounds on the dissociation energy of the complex, providing a benchmark Abstract against which current computational techniques Which functional should I use? Many users of DFT can be assessed. We will discuss the manner in are regularly faced with this problem. We present which the properties of the complexes, including the results of a recent study, in which we tried to dissociation energy, vibrational band shift, and answer this question and tried to shed some light intermolecular separation, depend on the on the plethora of developed DFT methods.[1] Our electronic structure of the atomic ion. aim was to thoroughly investigate which functionals are generally well applicable and robust to describe the energetics of molecules. Our study was based on the new GMTKN30 database for general main group thermochemistry, kinetics and noncovalent interactions.[2,3] In total, 47 functionals were investigated: two LDAs, 14 GGAs, three meta-GGAs, 23 hybrids and five 82 Biographies and Abstracts Tuesday 6 December - Session 6 double-hybrids. Besides the double-hybrids, also Session 6 - Main Theatre other modern approaches, i.e., the M05 and M06 classes of functionals and range-separated 6.2.1 1:15pm – 1:30pm hybrids, were tested. The range of the properties covered by GMTKN30 allowed us to give a reliable Polarization effects in ion channels answer to the question stated above. and bulk from ab initio MD simulations Serdar Kuyucak, Jeff Timko, Alexandra De Castro, School of Physics, University of Sydney, NSW 2006 Biography 2004-present: A/Prof. in Biophysics, University of Sydney 1992-2003: Senior Fellow in Nuclear Physics and Biophysics, ANU 1985-1991: Research Fellow in Nuclear Physics, University of Melbourne 1983-1985: PDF in Nuclear Physics, University of Perdew’s metaphoric picture of Jacob’s Ladder for Tubingen the classification of density functionals’ 1982: PhD in Nuclear Physics from Yale University performance could unbiasedly be confirmed with Abstract GMTKN30. We also showed that there is no statistical correlation between a functional’s Classical force fields employed in molecular accuracy for atomization energies and the dynamics (MD) simulations of biomolecules do not performance for chemically more relevant reaction include the polarization interaction explicitly. energies. Effects of polarization are taken into account in an For each rung on Jacob’s Ladder we recommend the functionals, average way by boosting the partial charges on which we regard as the most robust ones in terms of accuracy, atoms. Because this parametrization is done in reliability and robustness. The recommended methods are the B97-D3 and revPBE GGAs, the oTPSS[2] meta-GAA, Truhlar’s bulk solution, it may not work very well in a PW6B95 hybrid and the PWPB95[3] and DSD-BLYP double- different environment, e.g. membrane proteins, or hybrids. The usage of an atom-pairwise London-dispersion with higher charges such as Ca2+ ions. In correction (DFT-D3) is shown to be crucial for accuracy.[4] We discourage from regularly applying the B3LYP method, because particular, polarization is expected to play an better alternatives are available. We hope that our important role in ion permeation across ion recommendations are helpful to the broad community of DFT channels. Indeed several calculations of the users. [1] L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, potential of mean force (PMF) of K+ ions across 6670. the gramicidin A channel have found a large [2] L. Goerigk, S. Grimme, J. Chem. Theory Comput. 2010, 6, 107. central energy barrier of height ~20 kT, which is [3] L. Goerigk, S. Grimme, J. Chem. Theory Comput. 2011, 7, 291. incompatible with the observed conductance of [4] S. Grimme, J. Antony, S. Ehrlich, H. Krieg J. Chem. Phys. 2010, K+ ions near the diffusion rate. Inclusion of the 132, 154104. polarization interaction has been shown to reduce this barrier significantly. Efforts are under way to construct polarizable force fields to deal with such problems. However, relying solely on experiments to constrain the parameters of polarizable force fields is fraught with difficulties. Ab initio calculations would be 83 Biographies and Abstracts Tuesday 6 December - Session 6

very helpful in this regard by providing extensive set of results for fitting the parameters and further 6.2.2 1:30pm – 1:45pm testing of the force fields. Towards this end, we have performed ab initio MD simulations of ion A critical dual role for the pore helix channels and bulk solution, and characterized in hERG K channel inactivation their polarization properties. Matthew D Perry1, Jamie I Vandenberg1,2, Salt solution is the main environment for 1 Molecular Cardiology and Biophysics Division, Victor Chang biomolecules and its correct description is Cardiac Research Institute, 405 Liverpool Street, Darlinghurst, essential for their proper simulation. We have NSW 2010, Australia 2 St Vincent’s Clinical School, University of New South Wales, constructed the PMF for the dissociation of Na-Cl NSW 2052, Australia and Ca-Cl pairs in water from ab initio MD simulations [1, 2]. Comparison of these ab initio Biography PMF’s to those obtained from the non-polarizable Matt Perry gained his PhD at the University of force fields illustrates the significance of the Leeds in the UK, before undertaking post-doctoral polarization. As one would expect the dipole positions with John Mitcheson at University of moments of the hydration waters differ significantly Leicester and subsequently with Mike Sanguinetti between the ab ignition and classical results. at the University of Utah in Salt Lake City. He is Analysis of the trajectory data further reveals that currently pursuing his interests in ion gating and the hydration numbers also differ and this has an pharmacology at the Victor Chang Cardiac impact on the PMF’s. Research Institute in Sydney with Jamie Ion channels provide the most stringent tests for Vandenberg. the classical force fields. We have studied the Abstract polarization effect in the gramicidin A and potassium channels via ab inito MD simulations. Human ether-a-go-go related gene (hERG) Our results indicate that presence of ions in the potassium channels pass current (IKr) that plays channel has a significant effect on the dipole an important role in repolarization of the cardiac moments carbonyl groups, boosting their dipole ventricular action potential. Underlying the unique moments appreciably compared to simulations hERG/IKr phenotype is a rapid, voltage-dependent with water only [3]. This will help to lower the free C-type inactivation gating mechanism. energy of ions in the channel and solve the Previously, we used ϕ-value analysis to determine problems encountered in permeation of K+ ions the temporal sequence of conformational changes across the gramicidin A and potassium channels. in the channel protein during the transition from References open to inactivated states (Wang et al, 2011; Nat 1. J. Timko, D. Bucher and S. Kuyucak. J. Chem. Phys. 132 (2010) Struct & Mol Biol, 18: 35-42). After introducing a 114510. point mutation, a ϕ-value is calculated by 2. J. Timko, A. De Castro and S. Kuyucak, J. Chem. Phys. 134 comparing perturbations (versus WT) to the (2011) 204510. energetics of the transition state, ∆log(k ), to that of 3. D. Bucher and S. Kuyucak, Chem. Phys. Lett.477 (2009) 207. f the stable end states, ∆log(Keq). The ratio ∆log(kf)/∆log(Keq) provides a ϕ-value between 0 and 1, where 0 indicates the last step in the pathway and 1 indicates a change at the start of the reaction. Such analysis revealed an initial loss of potassium ions from the selectivity filter is followed in turn by conformational changes in the S5, S4, S4-S5 linker, S6 and pore helix. Finally, the channel is rendered non-conducting through a ‘collapse’ of the selectivity filter. However, a key question still to be answered is how loss of potassium from the selectivity filter leads to 84 Biographies and Abstracts Tuesday 6 December - Session 6

conformational changes in the S5 helix. We solved the solution NMR structure of this region hypothesized that the pore helix may play a dual showing it to contain a Per-Arnt-Sim (PAS) domain role, acting to couple the selectivity filter to the S5 (residues 26-135), an amphipathic α-helix (residues helix (early) and to the S6 helix (late). 13-23) and an unstructured tail segment (residues 2-9). Deletion of the tail and -helical regions A mutagenesis scan identified two residues near α (Δ2-25) or the tail alone (Δ2-9) both enhanced rates the base of the pore helix (Thr618 and Leu622) of deactivation and slowed the rate of activation. where mutants resulted in sufficiently large However, while Δ2-9 shifted the V0.5 of activation ∆log(K ) values (>0.5) to permit accurate eq in the depolarized direction, Δ2-25 did not, estimations of ϕ-values. Derived mean ϕ-values suggesting a differential effect on the voltage for T618V and T618I were 0.87±0.03 (n=8) and dependence of activation. 0.9±0.02 (n=7). The overall ϕ-value for Thr618 mutants (C, V, I, L, M, Q) was 0.89 (R2=0.99). In this study we have used voltage clamp Similarly, ϕ-value for L622V was 0.81±0.01 (n=7), fluorometry (VCF) to investigate the mechanism of with an overall ϕ-value for Leu622 mutants (C, V, how these N-terminal deletions affect the M, I) of 0.85 (R2=0.91). These results reveal that activation process. The fluorophore MTSR was during transition from open to inactivated states, attached to position E518C in the voltage sensing the base of the pore helix undergoes a domain to track movement of this region during conformational change just after the exit of K+ ions activation in each of the N-terminal deletions. The from the selectivity filter ϕ( ~1) and just prior to a V0.5 of the fluorescent-voltage (FV) relationship for conformational change in the S5 domain (ϕ ~0.75). Δ2-9 was significantly shifted to more depolarized potentials (18.2 ± 1.5 mV, n= 9) when compared to Our study suggests that the pore helix plays a control (0 ± 1.8 mV, n=12, one way ANOVA) critical dual role in C-type inactivation gating of indicating that Δ2-9 affects activation gating by hERG channels, undergoing conformational shifting the voltage range over which the voltage changes both early (coupling loss of K+ ions to S5 sensor moves. In contrast the V0.5 of Δ2-25 (1 ± motion) and late (coupling S6 motion to selectivity 2.9 mV, n=7) was not significantly different from filter collapse) in the transition pathway. control. In contrast, both Δ2-9 and Δ2-25 have slow rates 6.2.3 1.45pm – 2.00pm of current activation (τ = 208 ± 9.6 ms and 169.2 ± 13.5 ms at 20kjmol-1 respectively, one-way Bimodal Regulation of hERG Gating ANOVA) compared to control (τ = 90.5 ± 13.2 ms by the N-Terminal Tail as Revealed at 20kjmol-1) with no observable effect on the fluorescent report of the rate of voltage sensor by Voltage Clamp Fluorometry movement (τ = 89.6 ± 9.8 ms, 85.1 ± 7.2 ms and Peter S.P. Tan1, Adam P. Hill1, Chai Ann Ng1, 81.8 ± 4.1 ms at 10kjmol-1for control, Δ2-9 and Matthew Perry1, Jamie I. Vandenberg1 Δ2-25 respectively, one-way ANOVA). This data 1 Molecular Cardiology and Biophysics Division, Victor Chang shows that both Δ2-9 and Δ2-25 slowed rates of Cardiac Research Institute, Darlinghurst, New South Wales activation independent of voltage sensor movement. A likely explanation for these results is Biography that deletion of the N-terminal tail alters the rate of Peter is a postdoctoral researcher at the Victor opening/closing of the cytoplasmic activation gate Chang Cardiac Research Institute working with Dr in the pore domain. Adam Hill and Prof Jamie Vandenberg Our data suggests a bimodal regulation of Abstract activation gating by the N-terminal domain of The cytoplasmic N-terminal domain of human- hERG channels. While the α-helical region ether-a-go-go related gene (hERG) K+ channels modulates activation gating via an effect on has been shown to modulate the unusually slow movement of the voltage sensor, the N-terminal tail deactivation of this channel. We have previously (residues 1-9) interact with the cytoplasmic activation gate of the pore domain to regulate the rates of opening and closing. 85 Biographies and Abstracts Tuesday 6 December - Session 6

biophysical properties of cell membranes and 6.2.4 2:00pm – 2:15pm protein quaternary structure [1, 2]. We have investigated the effect of high hydrostatic pressure Studies of Bacterial on E. coli mechanosensitive (MS) channels of small Mechanosensitive (MS) Channels conductance MscS/MscK and G22E-MscL, a under High Hydrostatic Pressure spontaneously opening mutant of E. coli MscL. Patch-clamp technique combined with a Evgeny Petrov1, Paul R Rohde1 and Boris flying-patch device and hydraulic setup allowed Martinac1, 2 the study of the effects of HHP up to 90 MPa on 1 Victor Chang Cardiac Research Institute, Lowy-Packer Building, both MS channels in situ from the channels 405 Liverpool St, Darlinghurst, 2010. expressed in E. coli giant spheroplasts [3, 4, 5]. In 2 St Vincent’s Clinical School, The University of New South Wales, Victoria St, Darlinghurst, 2010 E.Petrov@victorchang. addition, the G22E-MscL mutant channels were edu..au; [email protected]; B.martinac@ reconstituted into artificial liposome membranes victorchang.edu.au [6] and examined for the effects HHP on their Biography gating. Pressure affected MscS channel kinetics but not conductance [3]. At negative pipette Senior Research Fellow, JAN2009 – Present voltages (corresponding to membrane The Victor Chang Cardiac Research Institute, 405 depolarization in the inside-out patch configuration Liverpool St, Darlinghurst, NSW 2010 used in our experiments) the channel exhibited a Effect of high hydrostatic pressure on reversible reduction in activity with increasing mechanosensitive ion channels hydrostatic pressure between 0.1 and 90 MPa (1 Research Officer, JAN2005-DEC2008 and 900 atm) at room temperature (230C). The School of Biomedical Sciences, Skerman Building reduced activity was characterized by a significant 65, University of Queensland, reduction in the channel opening probability St Lucia, QLD 4067 resulting from a shortening of the channel Research Officer, SEP2004-DEC2004 openings with increasing pressure. Thus HHP Pharmacology Unit M510, School of Medicine and generally favoured channel closing in accordance Pharmacology, QEII Medical Centre, with thermodynamic predictions. In contrast, The University of Western Australia, Crawley, WA against thermodynamic predictions, HHP in the 6009 same range of 0.1–90 MPa increased G22E-MscL Effect of static magnetic field on mechanosensitive channel open probability by favouring the open channels, reconstituted into phospholipids bilayer state of the channel [5]. Furthermore, hydrostatic Postdoctoral Fellow, SEP2001-MAR2003 pressure affected the channel kinetics, as University of California at Davis, Center for manifested by the propensity of the channel to Neuroscience, Dept. of Otolaryngology, gate at subconducting levels with an increase in 1544 Newton Ct., Davis, CA 95616 USA pressure. In the MscS case we postulate that Whole-cell Ca-current under membrane potential lateral compression of the bilayer, under high oscillations in hair cells. hydrostatic pressure, is responsible for reduction Ph.D., 1993-1995, Department of Biophysics, in the channel open probability with increasing SSMU, Russia. hydrostatic pressure. In the G22-MscL case we Epithelium-derived relaxation in rat tracheal propose that the presence of water molecules smooth muscles mediated by second around the hydrophobic gate of the G22E-MscL messengers. channel induce hydration of the hydrophobic lock M.S., 1992-1993, Department of Biophysics, under HHP causing frequent channel openings SSMU, Russia. and preventing the channel closure in the absence Influence of aorta endothelium and trachea of membrane tension. In conclusion, our studies epithelium on rats smooth muscle contractility indicate that HHP can be used as a valuable Abstract experimental approach towards better understanding of the gating mechanism in High hydrostatic pressure (HHP) is present in complex channels such as MscS and MscL. natural environments where it impacts on 86 Biographies and Abstracts Tuesday 6 December - Session 6

References: dos Remedios. In her third year she completed a [1] Macdonald, A. G. (1984) The effects of pressure on the double major in physiology and psychology and molecular structure and physio- logical functions of cell membranes. Philos. Trans. R. Soc. Lond. B Biol. Sci. 304:47–68. has an excellent track record. Her supervisor in [2] Mozhaev, V. V., K. Heremans, J. Frank, P. Masson, and C. confident she will be awarded first class honours Balny. (1996) High pressure effects on protein structure and and it is her intention to continue in 2012 as a PhD function. Proteins 24:81-91. student. [3] Martinac, B., Buechner, M., Delcour, A.H.., Adler, J. and Kung, C. (1987) Pressure-sensitive ion channel in Escherichia coli. Proc. Abstract Natl. Acad. Sci. USA 84: 2297-2301. [4] Macdonald, A.G. and Martinac, B. (2005) Effect of high SPontaneous Oscillatory Contraction (SPOC) is a hydrostatic pressure on the bacterial mechanosensitive channel novel state of muscle contraction that can be MscS. Eur. Biophys. J. 34: 434-442. observed in partially activated striated muscle [5] Petrov, E., Rohde, P.R. and Martinac, B. (2011) “Flying-patch” patch-clamp study of G22E MscL mutant under high hydrostatic fibres. SPOC is characterised by auto-oscillations pressure. Biophys. J. 100: 1635-1641. (Published as a Featured between repetitive cycles of rapid lengthening and Article in Research Highlights of the 2nd March issue of BJ.) slow shortening which correlates with diastole and [6] Martinac, B., Rohde, P.R., Battle, A.R., Petrov, E., Pal, P., Fook Weng Foo, A., Vásquez, V., Huynh, T. and Kloda, A. (2010) systole. There are two conditions by which Studying mechanosensitive ion channels using liposomes. cardiomyocytes can be activated; ADP-induced Methods Mol. Biol. 606: 31-53. SPOC and Ca2+-induced SPOC. Ca-SPOC which has been shown to highly correlate with heart beat in a number of animal models. 6.2.5 2:15pm – 2:30pm This study aims to quantify the contractile performance of cardiomyocytes isolated from SPontaneous Oscillatory human dilated and hypertrophic cardiomyopathies Contractions (SPOC): Assessing the (some with known mutations) and compared with Contractile Performance of Human aged matched non-failing donors. The parameters Cardiomyopathies of contractile performance include contraction and relaxation velocities, period of contraction and Amy Li1, James Wolfe2, Eleanor Kable3, Filip relaxation, SPOC velocity and SPOC period. We Braet4, Tatsuya Kagemoto5, Peter S Macdonald4, will compare contractile changes between (1) Shinichi Ishiwata3, Cristobal dos Remedios8 failing and non-failing hearts, (2) age-dependent 1 Department of Anatomy & Histology, The University of Sydney, progression and (3) differences between ADP- and Sydney, NSW, 2006, [email protected] Ca-SPOC in these hearts. These observations are 2 Department of Anatomy & Histology, The University of Sydney, Sydney, NSW, 2006, [email protected] then related to their patient data (e.g. ejection 3 Australian Centre for Microscopy & Microanalysis, The fraction, fractional shortening). University of Sydney, Sydney, NSW, 2166, eleanor.kable@ sydney.edu.au Interestingly, we were able to re-activate human 4 Australian Centre for Microscopy & Microanalysis, The hearts that have been flash frozen at -200oC University of Sydney, Sydney, NSW, 2166, filip.braet@sydney. within minutes of loss of coronary blood flow edu.au (cross-clamping). Some samples have been stored 5 Department of Physics, School of Science & Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, for more than twenty years. Cardiac muscle fibres Japan, [email protected] from the left atria and left ventricles, intraventricular 6 Heart & Lung Transplant Unit, St. Vincent’s Hospital, septa and papillary muscles were treated with a Darlinghurst, NSW, [email protected] series of washes prior to micro-dissection. These 7 Department of Physics, School of Science & Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, samples were then measured and averaged at Japan, [email protected] very high spatial and temporal resolution using the 8 Department of Anatomy & Histology, The University of Sydney, Leica SP5 multi-photon microscope. Sydney, NSW, 2006, [email protected] Preliminary data so far have indicated that Biography measurable changes in contractile performance were observed between non-failing and failing Ms Li is currently completing her B.Sc. Honours hearts. Samples of hypertrophic cardiomyopathy degree under the supervision of Professor Cris exhibited decreased rates of relaxation, consistent 87 Biographies and Abstracts Tuesday 6 December - Session 6

with the clinically-described phenotype of diastolic relatively constant irrespective of the insulin dose. dysfunction. These observations reveal SPOC to Conversely, the transferrin receptor is thought to yield a range of functional parameters that can be recycle to the PM, but when endocytosed only used to evaluate the functional state of human enters the early endosomes, being sorted away heart muscle fibres. It may prove to provide a from the GLUT4 which is sequestered. Thus the valuable set of parameters that can objectively transferrin receptor dynamics is controlled via assess the state of human heart failure. fusions of the recycling pathway alone.

Perturbation with insulin again causes an initial burst of transferring receptor fusion events, which 6.2.6 2:30pm – 2:45pm then return to the near basal level. Does GLUT4 queue to get to the So we have two types of burst phenomena, that plasma membrane? due to an additional entry of vesicles from a sequestered store and that due to a change in the 1 Adelle C. F. Coster recycling in an existing dynamic system. 1 School of Mathematics & Statistics, University of New South Wales, Sydney NSW and Garvan Institute for Medical Research, One possible model that could characterise this Darlinghurst, NSW, [email protected] behaviour utilises queuing theory. This idea stems Biography from the presence of the microtubules that cross the cytoplasm of the cells. Microtubules are Adelle is an applied mathematician from UNSW implicated in the sorting of different endocytic who, in collaboration with the Diabetes & Obesity vesicular contents and have well characterised program at the Garvan Institute of Medical molecular motors which control the movement of Research, has been modelling the spatio-temporal vesicles down their lengths. dynamics of the insulin signalling pathway and the ultimate translocation of the glucose transporter Could these microtubules act as a scaffold for GLUT4 in response to differential levels of insulin. vesicles, which would then form queues waiting In between this and trying to get mathematicians for fusion? The possible dynamics for such a into biology and biologists into mathematics she is system are explored for GLUT4 and transferrin also the Treasurer of the Australian Society for receptor exocytosis in adipocytes. Biophysics. Abstract 6.2.7 2:45pm – 3:00pm It is thought that the insulin-responsive glucose transporter protein GLUT4, which is a membrane Dynamics of Protein Hydration Water embedded protein, recycles to the plasma membrane (PM) via the endosomes but is also Kathleen Wood1, Francois-Xavier Gallat2, sequestered in storage compartments. The Douglas Tobias3, Giuseppe Zaccai2, Martin Weik4 sequestered GLUT4 can then be released into the 1 Bragg Institute, Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, recycling pathway in an insulin-dose dependent [email protected] manner. 2 Institut Laue Langevin, Grenoble, France The GLUT4 is exocytosed via small vesicles, which 3 University of California, Irvine, California, USA 4 Institut de Biologie Structurale, Grenoble, France fuse with the PM. The application of insulin to a cell in the basal state causes an initial burst of Biography fusion events and then the rate returns to a steady Katy Wood performed her PhD at the Institut Laue lower level, in some cases similar to that observed Langevin, Grenoble, France, where she studied in the basal case. It has been observed that the protein and hydration water dynamics using total amount recycling to the PM in the presence of neutron spectroscopy. She then moved to the insulin is higher than in the basal state. It is also Biological NMR group at the University of been observed that the endocytosis rate remains Groningen in the Netherlands, studying intrinsically 88 Biographies and Abstracts Tuesday 6 December - Session 6 unfolded proteins. She is currently jointly Keynote Session - Main Theatre responsible for the small angle neutron scattering instrument at the Bragg Institute. K.10 4:20pm - 4:50pm Katy Wood performed her PhD at the Institut Laue Langevin, Grenoble, France, where she studied Dephosphorylation of the calcium protein and hydration water dynamics using pump – an infrared spectroscopy neutron spectroscopy. She then moved to the and density functional theory study Biological NMR group at the University of 1 1 Groningen in the Netherlands, studying intrinsically Andreas Barth , Maria Rudbeck , Margareta 2 unfolded proteins. She is currently jointly Blomberg responsible for the small angle neutron scattering 1 Department of Biochemistry and Biophysics, Stockholm University, Arrhenius Laboratories, 10691 Stockholm, Sweden, instrument at the Bragg Institute. [email protected] 2 Department of Physics, Albanova, Stockholm University, Abstract Arrhenius Laboratories, 10691 Stockholm, Sweden, mb@fysik. Proteins are dynamical entities, interconverting su.se between different structures to perform their Biography functions. In a cellular context, the vast majority of Andreas Barth is Professor in Experimental protein interactions are mediated by water, which Molecular Biophysics at the Department of can be considered a biomolecule in its own right. Biochemistry and Biophysics of Stockholm Here we characterise dynamics of proteins and University / Sweden. He is a trained physicist with their surrounding hydration layer. a Diploma degree from the Technical University of The influence of solvent dynamics on protein Darmstadt / Germany. Courses and research dynamics is so important that some have used the practice given by Hans-Joachim Galla made him word ‘slaving’ to describe that water ‘imposes’ its switch to biophysics for his PhD which he did at dynamics on proteins. Combining neutron the University of Freiburg /Germany with Werner spectrosocpy with isotope labelling allowed us to Mäntele. He became then Wellcome fellow at the study separately the dynamics of water and National Institute for Medical Research in London / proteins in three systems: a soluble folded protein UK with Peter Bayley and moved via Erlangen to [2], an intrinsically disordered protein [3] and a Frankfurt am Main / Germany where he became membrane system [4]. We find a different Assistant Professor. Since 2002 he has a position relationship between water and protein dynamics. at Stockholm University. In the three systems. The common theme in his research has been the The results presented are the work of all authors application of spectroscopic techniques to the on references [2-4]. study of proteins, with a particular focus on 1. Frauenfelder, H., P.W. Fenimore, G. Chen, and B.H. McMahon, infrared spectroscopy. Current topics are: the Protein folding is slaved to solvent motions. Proc Natl Acad Sci U S A, 2006. 103(42): p. 15469-72. mechanism of the Ca2+-ATPase, aggregation of 2. Wood, K., A. Frolich, A. Paciaroni, M. Moulin, M. Hartlein, G. the Alzheimer’s peptide, membrane effects on Zaccai, D.J. Tobias, and M. Weik, Coincidence of Dynamical membrane proteins, infrared spectroscopy as a Transitions in a Soluble Protein and Its Hydration Water: Direct tool for ligand binding studies and for analysing the Measurements by Neutron Scattering and MD Simulations. J Am Chem Soc, 2008. 130(14): p. 4586-4587. effect of poisons on marine organisms. 3. Gallat, F.X., A. Laganowski, K. Wood, F. Gabel, L. van Eijk, J. Abstract Wuttke, M. Moulin, M. Haertlein, D. Eisenberg, J-P. Colletier, G. Zaccai, M. Weik, under review. The sarcoplasmic reticulum Ca2+-ATPase 4. Wood, K., M. Plazanet, F. Gabel, B. Kessler, D. Oesterhelt, D.J. Tobias, G. Zaccai, and M. Weik, Coupling of protein and (SERCA1a) actively pumps Ca2+ at the expense of hydration-water dynamics in biological membranes. Proc Natl ATP hydrolysis, which leads to muscle relaxation. Acad Sci U S A, 2007. 104(46): p. 18049-54. During the pump cycle, ATP phosphorylates the ATPase at Asp351 and the enzyme adopts two phosphoenzyme intermediates Ca2E1P and E2P. An important feature of E2P is its fast hydrolysis. 89 Biographies and Abstracts Tuesday 6 December - Session 6

To understand the underlying mechanism, we Biography performed an isotope exchange experiment which Dr Haibo Yu joined the School of Chemistry at the identified the absorption of the phosphate group of University of Wollongong in July 2011. He attended the phosphorylated intermediates [1]. Major bands the University of Science and Technology of China, at 1194 and 1137 cm-1 are assigned to E2P, minor where he received his B.Sc. in 2000. In Dec 2004, bands at 1175 and 1115 cm-1 to Ca2E1P. He completed his PhD in Chemistry at ETH Zurich, These data were evaluated by density functional Switzerland with Prof Wilfred F. van Gunsteren. theory (DFT) calculations (B3LYP/6-31++G**, Afterwards, he worked with Prof Qiang Cui at the 6-311++G(3df, 3pd), where the aspartyl phosphate University of Wisconsin-Madison and Prof Benoit of the ATPase was modeled by acetyl phosphate Roux at the University of Chicago in the USA. His and its interactions with the environment by HF recent interests center on developing theoretical molecules. These were placed at several locations and computational models to study complex and fixed distances with respect to acetyl biomolecular systems. phosphate. For the various model environments, a Abstract correlation was found between the average antisymmetric P-O stretching vibration and the The sodium-potassium (Na/K) pump is a P-type bond length of the P-O bond that is cleaved during ATPase that generates Na+ and K+ concentration dephosphorylation. However, the data points gradients. For each ATP molecule, the pump scatter considerably and the models that most extrudes three Na+ and imports two K+ across the closely reproduce the experimental wavenumbers cell membrane by alternating between outward- for acetyl phosphate in water and the ATPase and inward-facing conformations that preferentially phosphoenzymes do not indicate a lengthening of bind K+ or Na+, respectively. Remarkably, the the scissile P-O bond due to the protein selective K+ and Na+ binding sites share several environment. residues, and how the pump is able to achieve the different selectivities at the shared sites required Protein models of the catalytic site derived from for the functional cycle is unclear. This talk will structural data were also analysed. They show that present our latest findings on molecular the reactant state of the dephosphorylation mechanisms of K+ selectivity of Na/K pump from reaction is different from the E2P state adopted in a joint computational and electrophysiological solution. The reactant state has a longer scissile study. Molecular simulations based on the crystal P-O bond but the expected wavenumbers of the structures of the Na/K pump in a K+-loaded state reactant state are not observed in the experimental reveal that protonation state of the acidic spectrum, indicating that the reactant state is side-chains involved in the binding sites is critical considerably higher in free energy than the E2P to achieve the proper K+ selectivity. This prediction ground state. The dephosphorylation reaction was is tested with electrophysiological experiments modeled and its mechanism will be presented. showing that the selectivity of the E2P state for K+ Reference [1] A. Barth, N. Bezlyepkina (2004), J. Biol. Chem. 279, over Na+ is affected by extracellular pH. 51888-51896 K.12 5:10pm – 5:30pm K.11 4:50pm – 5:10pm Towards rational control of the Molecular Mechanisms of K+ bacterial flagellar motor Selectivity of the Na/K Pump Lawrence Lee 1 Haibo Yu The Victor Chang Cardiac Research Institute 1 School of Chemistry, University of Wollongong, NSW 2522, Australia Biography Lawrence Lee is a group leader at the Victor 90 Biographies and Abstracts Tuesday 6 December - Session 6

Chang Cardiac Research Institute (VCCRI). He Notes received his PhD from the Faculty of Pharmacy at the University of Sydney in 2008 and completed a ...... postdoctoral fellowship in the Structural and ...... Computational Biology Division of the VCCRI in August 2011 before establishing a research group ...... in his current role. Using the bacterial flagellar ...... motor as a model system, his group uses an interdisciplinary approach to determine molecular ...... mechanisms that are fundamental to biology and ...... to translate discovery into nano-technological ...... advance in biomimicry...... Abstract ...... The bacterial flagellar motor (BFM) is a reversible biological nanorotor, which converts a flux of ...... cations into mechanical rotation. For over 30 years ...... the BFM has been a canonical system in molecular and cellular biology as an example of a large, ...... sophisticated protein complex and the endpoint of ...... a well-studied sensory network that facilitates bacterial chemotaxis. The latter has provided a ...... paradigm for sensory networks in general. The ...... BFM is also arguably the best in vivo-characterized molecular machine. However, the complete lack of ...... high-resolution structural data of functional ...... subcomplexes hampers the BFMs promise to provide enormous insight into molecular ...... processes that are fundamental to biology, ...... including biological energy conversion and cooperative protein complex assembly and ...... function. We recently determined the structure of ...... the rotor protein most directly involved in torque ...... generation and rotational switching. This led to a detailed molecular picture of both the BFM’s ~1.5 ...... megadalton torque generating ring and a ...... cooperative mechanism of rotational switching[1]. Here, I describe some of our recent progress in ...... taking this molecular picture into live cells to ...... rationally probe the structure and function of the BFM in vivo...... 1. Lee LK, Ginsburg MA, Crovace C, Donohoe M, Stock D: Structure of the torque ring of the flagellar motor and the ...... molecular basis for rotational switching. Nature (2010) ...... 466(7309):996-1000...... 91 Poster Authors

P1 Melatonin and serotonin in characeae Sabah Al Khazaaly1, Mary Jane Beilby1, Susan Murch2, Faisal Albisherawy1 1 The University of NSW, School of Physics, Kensington, Sydney, NSW, 2052, [email protected] 2 University of British Columbia, Okanagan , Kelowna, British Columbia, Canada, V1V 1V7 , [email protected]

P2 Zn2+ inactivates H+/OH- channels of Chara australis Sabah Al Khazaaly1, Mary Jane Beilby1 1 The University of NSW, School of Physics, Kensington, Sydney, NSW, 2052, [email protected] 1 The University of NSW, School of Physics, Kensington, Sydney, NSW, 2052, [email protected]

P3 Phenol and p-Chorophenol Adsorption onto Alumina-Grafted Different Polymers Hadi S. Al-Lami 1, Ammar H. Al-Dujiali 2, Maha T. Sultan 3 1 Department of Chemistry, College of Science, University of Basra-Iraq 2,3 Department of Chemistry, College of Education/ Ibn Al-Haitham, University of Baghdad-Iraq. P4 Experimental and Computational Investigations into Size Selected Gold Clusters on Semiconductor Supports as Photoelectrochemical Catalysts Jason F. Alvino1, Greg F. Metha2 1 The University of Adelaide, North Terrace Campus, SA, 5005, [email protected] 2 The University of Adelaide, North Terrace Campus, SA, 5005, [email protected] P5 High-resolution FTIR spectroscopy of the ground state, v8, v7, v6 and Coriolis “perturbation allowed” v12 and v10 modes of ketenimine. M. K. Bane1, C. D. Thompson1, E. G. Robertson2, D. R. T. Appadoo3, C. Medcraft1, D. McNaughton1. 1 School of Chemistry, Monash University, Victoria 3800 Australia 2 Department of Chemistry, La Trobe University, Victoria 3083 Australia 3 Australian Synchrotron, 800 Blackburn Rd, Clayton, 3168, Victoria. Australia P6 An improved method, with theoretical analyses, for the simple experimental measurement of liquid junction potentials Peter H Barry1, Trevor M Lewis1, Andrew J Moorhouse1 1 Dept of Physiology, School of Medical Sciences, University of New South Wales, Sydney, NSW 2052, Australia. Email: [email protected]; [email protected]; [email protected] P7 Computational and Experimental investigations into catalytic applications of gas-phase gold-niobium bimetallic clusters Trystan Bennett1, Robert A. Hardy1, Gregory F. Metha1 1. The University of Adelaide, North Terrace Campus, Adelaide SA 5005. [email protected]

92 Poster Authors

P8 Designing single-molecule assays to image the dynamics of molecular chaperones Quill Bowden1 and Till Böcking2 1 Centre for Vascular Research, UNSW, Sydney 2052, [email protected] 2 Centre for Vascular Research, UNSW, Sydney 2052, [email protected]

P9 In silico modeling of protein dynamics and drug design Melissa J. Buskes1, David J. D. Wilson2, Belinda M. Abbott3 1 La Trobe Institute for Molecular Science, La Trobe University, Plenty Rd, Bundoora, VIC, 3086, [email protected] 2 La Trobe Institute for Molecular Science, La Trobe University, Plenty Rd, Bundoora, VIC, 3086, [email protected] 3 La Trobe Institute for Molecular Science, La Trobe University, Plenty Rd, Bundoora, VIC, 3086, [email protected] P10 Differential Dynamic Microscopy Studies of Bacterial Motility C. Carnovale1, R. Nixon-Luke1, G. Bryant1. 1 School of Applied Sciences, RMIT University, GPO Box 2476, Melbourne, Victoria, 3000

P11 Exciton Migration in Conjugated Polymer Dots Scott N. Clafton1, Dr David M. Huang2, Ming Chiu3 and Dr Tak W. Kee4 1 University of Adelaide, North Terrace Adelaide, South Australia, 5005, [email protected] 2 University of Adelaide, North Terrace Adelaide, South Australia, 5005, [email protected] 3 University of Adelaide, North Terrace Adelaide, South Australia, 5005, [email protected] 4 University of Adelaide, North Terrace Adelaide, South Australia, 5005, [email protected] P12 Species differences in the kinetics of the Na+,K+-ATPase Ronald J. Clarke and Flemming Cornelius School of Chemistry,University of Sydney, Sydney, NSW 2001, Australia, and Department of Physiology and Biophysics, University of Aarhus, Aarhus, Denmark Correspondence.: [email protected]

P13 Cardiac troponin: a paramagnetic relaxation enhancement NMR study Nicole M Cordina1, C K Liew2, D A Gell2, J P Mackay2, T M Logan3, L J Brown1 1 Department of Chemistry and Biomolecular Sciences, Macquarie University, NSW 2109, Australia 2 School of Molecular and Microbial Biosciences, University of Sydney, NSW 2006, Australia 3 Institute of Molecular Biophysics, Florida State University, Tallahassee, FL 32306, USA P14 Unimolecular Reaction Chemistry of Atmospheric Peroxyl Radicals Gabriel da Silva Chemical and Biomolecular Engineering, The University of Melbourne, Parkville 3010, Australia P15 Structural Analysis of Missense Mutations in the CLIC2 Chloride Intracellular Ion Channel Protein E L Daniel1, J E Hare2, S C Goodchild3, N M Cordina4, L J Brown5 1 Department of Chemistry and Biomolecular Science, Macquarie University, Sydney, New South Wales, 2109, elizabeth. [email protected] 93 Poster Authors

P16 The Role of Spin in Triplet-Triplet Upconversion A. Danos1, Y. Y. Cheng1, D. R. McCamey2, T. W. Schmidt1 1 School of Chemistry, The University of Sydney, NSW 2006, Australia 2 School of Physics, The University of Sydney, NSW 2006, Australia P18 Bonding between the uracil monomers of the cyclobutane pyrimidine dimer radical anion by means of quantum chemical calculations Linda Feketeová2, Andreas Mauracher1,David Gschliesser1, Peter Bartl1, Violaine Vizcaino1, Lukas An der Lan1, Catrin Goeschen2, Stephan Denifl1, Richard A.J. O’Hair2, T. D. Märk1, P. Scheier1, U. Wille2 1 Institut für Ionenphysik und Angewandte Physik, Leopold-Franzens-Universität, Technikerstr. 25, Innsbruck, 6020, Austria, [email protected] 2 ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne, 30 Flemington Road, Victoria, 3010, Australia, lfe@unimelb. edu.au P19 Structure and binding energies of the doubly charged zwitterionic betaine clusters Linda Feketeová2, Emilie Cauët1, William A. Donald2, Richard A.J. O’Hair2, 1 Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles, avenue F.D. Roosevelt 50 CPi 160/09, Brussels, 1050, Belgium, [email protected] 2 ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne, 30 Flemington Road, Victoria, 3010, Australia, lfe@unimelb. edu.au P20 Parametric Sensitivity Analyses of the Insulin Signalling Pathway Catheryn Gray 1, Adelle C. F. Coster 1,2 1 School of Mathematics & Statistics, University of New South Wales 2 Garvan Institute of Medical Research, Darlinghurst NSW P21 Energy and Charge Transfer Interactions in a Mixed Porphyrin Co- sensitized TiO2 Electrode: A sub-ns Transient Absorption Spectroscopy Study M. J. Griffith,1 A. J. Mozer,1 P.Wagner,1 G. G. Wallace,1 D. L. Officer,1 and R. Katoh 2,3 1. ARC Centre of Excellence for Electromaterials Science and Intelligent Polymer Research Institute, University of Wollongong, Innovation Campus, Squires Way, North Wollongong, NSW, 2500, Australia. Emails: [email protected], [email protected], [email protected], [email protected], [email protected] 2. National Institute of Advanced Industrial Science and Technology, Tsukuba Central 5, Tsukuba, Ibaraki, 305-8565, Japan. 3. Department of Chemical Biology and Applied Chemistry, College of Engineering, Nihon University, Tamura, Koriyama, Fukushima, 963-8642, Japan. Email: [email protected] P22 ACE I/D genotypes and their impact on heart rate variability: a limited meta-analysis Brett Hambly6, Ethan Ng 1 , Yaxin Lu 2, Slade Matthews3, Herbert Jelinek4, Craig McLachlan5 1 Pathology, Univ of Sydney, NSW 2006, [email protected] 2 Pathology, Univ of Sydney, NSW 2006, [email protected] 3 Pharmacology, Univ of Sydney, NSW 2006, [email protected] 94 Poster Authors

4 School of Community Health, Charles Sturt Univ, NSW 2640, [email protected] 5 Rural Clinical School, Univ of NSW, NSW, 2650, [email protected] 6 Pathology, Univ of Sydney, NSW 2006, [email protected]

P23 UV-Vis Action Spectroscopy of Room Temperature Protonated Aromatics Christopher S. Hansen1, Ben B. Kirk1, Richard A.J. O’hair2, Stephen J. Blanksby1, Adam J. Trevitt1 1 School of Chemistry, University of Wollongong, NSW 2522 Australia 2 School of Chemistry, University of Melbourne, VIC 3010 Australia P24 Stabilisation and Delivery of Medicinal Pigment Curcumin by g-Cyclodextrin Dimers Takaaki Harada1, Duc-Truc Pham1, Huy Tien Ngo1, Tiffany Harris2, Eleanor Need2, Grant Buchanan2, Mandy Leung1, Brendon Coventry,3 Stephen F. Lincoln1, Tak W. Kee1 1 School of Chemistry and Physics, The University of Adelaide, North Terrace Campus, Adelaide, SA, 5005, Australia, takaaki. [email protected] 2 Molecular Ageing Laboratory, School of Medicine, The University of Adelaide, Basil Hetzel Institute, The Queen Elizabeth Hospital, 28 Woodville Road, Woodville South, SA, 5011, Australia 3 Discipline of Surgery, The University of Adelaide, Royal Adelaide Hospital, Adelaide, SA, 5005, Australia P25 Effective Core Potential Benchmarking for Cerium Oxide Clusters Using Density Functional Theory Robert A. Hardy1, Birte Reichers2 and Gregory F. Metha3 1 Department of Chemistry, The University of Adelaide, South Australia 5005, [email protected] 2 Department of Chemistry, Bielefeld University, 33615 Bielefeld, Germany, [email protected] 3 Department of Chemistry, The University of Adelaide, South Australia 5005, [email protected]

P26 Probing the Integral Membrane Form of Clic1 Using Fluorescence Resonance Energy Transfer Joanna E Hare1, Sophia C Goodchild2, Louise J Brown3 1 Department of Chemistry and Biomolecular Science, Macquarie University, Sydney, New South Wales, 2109, joanna.hare@ students.mq.edu.au 2 Department of Chemistry and Biomolecular Science, Macquarie University, Sydney, New South Wales, 2109, sophia. [email protected] 3 Department of Chemistry and Biomolecular Science, Macquarie University, Sydney, New South Wales, 2109, louise.brown@ mq.edu.au P27 Single Molecule Widefield Fluorescence Studies of Conjugated Polymers Emma N. Hooley1, Toby D. M. Bell2, Kenneth P. Ghiggino3 1 School of Chemistry, University of Melbourne, Victoria 3010, [email protected] 2 School of Chemistry, Monash University, Victoria, 3800, [email protected] 3 School of Chemistry, University of Melbourne, Victoria 3010, [email protected]

95 Poster Authors

P28 Potential role of forbidden disulfide motifs in Zn fingers. Hulugalle D V K 1,3, Haworth N L 2, Ballouz S 1,4, Jason Y. Liu 2, Fan S W 1,3, Wouters M A 2,3 1 Structural and Computational Biology Program, Victor Chang Cardiac Research Institute, Sydney, Australia. 2 School of Life and Environmental Sciences, Deakin University, Geelong, Australia 3 School of Medical Sciences, University of New South Wales, Sydney, Australia 4 School of Computer Science & Engineering, University of New South Wales, Sydney, Australia

P29 Cryopreservation – The Beginning of a DSC (Differential Scanning Calorimetric) Understanding. Taavi Hunt 1, Anja Kaczmarczyk 2, 3, Bryn Funnekotter 2, 3, Shane Turner 3, 4, Eric Bunn 3, 4, Gary Bryant1, Ricardo L. Mancera2 1 Applied Physics, School of Applied Sciences, RMIT University, Melbourne, VIC, Australia. 2 Curtin Health Innovation Research Institute, Western Australian Biomedical Research Institute, Curtin University, Perth WA, Australia. 3 Botanic Gardens and Parks Authority, Fraser Avenue, West Perth WA , Australia. 4 School of Plant Biology, Faculty of Natural and Agricultural Sciences, University of Western Australia, Crawley WA, Australia. P30 A DNA-Based Assay for Chemical Toxicity in Wastewater and Drinking Water Vangelis George Kanellis1, Amy Foreman1, Leo Phillips1, Cris dos Remedios1, David Hibbert2, John Chapman3, Moreno Julli3, Ronald Patra3 1 Anatomy and Histology, The University of Sydney, Sydney, Anderson Stuart Building (F13), Sydney University, NSW, 2006, Australia, [email protected] 2 School Chemistry , University of New South Wales, Sydney, Dalton Building, University of New South Wales, Kensington, 2052, [email protected] 3 New South Wales Government,

P31 Experimental and Computational Studies on Gas Phase Bimetallic Holmium-Rhodium Clusters Aidan M. Karayilan1, Gregory F. Metha1 1 University of Adelaide, North Terrace Campus Adelaide, SA, 5005, [email protected] 2 University of Adelaide, North Terrace Campus Adelaide, SA, 5005, [email protected] P32 Neutron membrane diffraction measurements of dehydrated DOPC bilayers with introduced sugars Ben Kent1, Gary Bryant2, Taavi Hunt2 and Christopher J. Garvey1 1 Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia 2 Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Australia

P33 •NO ejection from R• + •NO2. Does •NO2 add through N or O? Benjamin B. Kirk1, Adam J. Trevitt1, Stephen J. Blanksby1 1 School of Chemistry, University of Wollongong, NSW, 2522 96 Poster Authors

P34 Non-Markovian Memory from Time-Local Stochastic Trajectories Werner Koch1, Frank Grossmann1 1 Research School of Chemistry, ANU, Canberra, ACT, 0200, Australia 2 Institut für Theoretische Physik, TU Dresden, 01062 Dresden, Germany

P35 Quantum Effects in H2-Li+-Benzene: A Model For Hydrogen Storage Materials Stephen J. Kolmann1, Meredith J. T. Jordan2 1 School of Chemistry, The University of Sydney, NSW, 2006. email: [email protected] 2 School of Chemistry, The University of Sydney, NSW, 2006. email: [email protected] P36 Anion photoelectron spectra of the halide-(N2)n and -(N2O)n clusters Kim M. Lapere1, Allan J. McKinley1 & Duncan A. Wild1 1 Chemistry, University of Western Australia, M313 35 Stirling Hwy Crawley, WA 6009, [email protected] P37 Transient Absorption Spectroscopy of Curcumin-Copper Complex Hei Man Mandy Leung1 , Dr Tak W. Kee2 1 School of Chemistry and Physics, University of Adelaide, Adelaide, South Australia, 5005, Australia, [email protected] 2 School of Chemistry and Physics, University of Adelaide, Adelaide, South Australia, 5005, Australia, [email protected] P38 Optimising the responsive behaviour of polymer surfaces using Molecular Dynamics Kamron Ley 1, George Yiapanis 1, Irene Yarovsky 1, Evan Evans 2 1 Applied Sciences, RMIT University, GPO BOX 2476V, Victoria, 3001, Australia 2 BlueScope Steel Research, Port Kembla, NSW, Australia P39 Laser Spectroscopic Studies of Conformation in Neurotransmitters Isabella Antony Lobo1, David Wilson2, Evan Bieske3, Evan G Robertson4 1 Department of Chemistry, La Trobe University, Bundoora, Victoria, 3086, [email protected] 2 Department of Chemistry, La Trobe University, Bundoora, Victoria, 3086, [email protected] 3 School of Chemistry, University of Melbourne, Victoria, 3010, [email protected] 4 Department of Chemistry, La Trobe University, Bundoora, Victoria, 3086, [email protected] P40 Single Cell Membrane Analysis by TERS is Reaching Nanometer Scale Christian Löbbe1, Marc Richter2, Heiko Haschke2, Martin Hedegaard3, Tanja Deckert- Gaudig4, Peter Lampen5, Volker Deckert4,6 1 Scitech P/L, 4/72-74 Chifley Dr, Preston 3072, Australia 2 JPK Instruments AG, Bouchestr. 12, 12435 Berlin, Germany 3 Technical Faculty University of Southern Denmark, Institute of Sensors, Signals and Electrotechnics (SENSE), Campusvej 55, 5230 Odense M, Denmark 4 Institute of Photonic Technology (IPHT), Albert-Einstein-Straße 9, 07745 Jena, Germany 5 Leibnitz-Institut für Analytische Wissenschaften – ISAS e.V., Bunsen-Kirchhoff-Str. 11, Dortmund 44139, Germany 6 Friedrich-Schiller-Universität Jena, Institute of Physical Chemistry, Helmholzweg 4, 07743 Jena, Germany 97 Poster Authors

P41 Reinvestigating the 308 nm Photodissociation Dynamics of Acetaldehyde: A Velocity Map Imaging Study Examining Two Distinct Pathways Producing CO + CH4 Alan T. Maccarone1, Mitchell S. Quinn2, Gabi de Wit3, Scott A. Reid4, B. Klaas Nauta5, Scott H. Kable6 1 School of Chemistry, University of Sydney, New South Wales 2006, [email protected] 2 School of Chemistry, University of Sydney, New South Wales 2006, [email protected] 3 School of Chemistry, University of Sydney, New South Wales 2006, [email protected] 4 Department of Chemistry, Marquette University, Milwaukee, WI, USA, [email protected] 5 School of Chemistry, University of Sydney, New South Wales 2006, [email protected] 6 School of Chemistry, University of Sydney, New South Wales 2006, [email protected]

P42 Understanding the immune interactions of an unstructured protein antigen: the malaria surface protein MSP2 Christopher A. MacRaild1, Marie Ø. Pedersen1, Christopher G. Adda2, Robin F. Anders2 and Raymond S. Norton1 1 Department of Medicinal Chemistry and Drug Action, Monash University, Melbourne, Australia. 2 Department of Biochemistry, La Trobe University, Melbourne, Australia

P43 Computational investigation of binding of kappa conotoxin to voltage- gated potassium channels S. Mahdavi 1 and S. Kuyucak1 1-School of Physics, University of Sydney, NSW2006, Australia P44 Ab initio and classical molecular dynamics study of the aggregation propensities of amyloidogenic peptides in the presence of nanomaterials A.J. Makarucha 1, N. Todorova1, A. Mostofi 2, I. Yarovsky 1 1 Health Innovations Research Institute, School of Applied Sciences, RMIT University, GPO Box 2476 V, Melbourne, VIC, Australia. 2 Department of Material s & Physics, Imperial College London, London, U.K., SW7 2AZ

P45 Competitive N-O and O-C homolysis in TEMPO-based alkoxyamines David L. Marshall1, Martin R. L. Paine1, Ganna Gryn’ova2, Philip J. Barker3, Michelle L. Coote2, Stephen J. Blanksby1 1 ARC Centre of Excellence for Free Radical Chemistry and Biotechnology & School of Chemistry, University of Wollongong, NSW, 2522 2 ARC Centre of Excellence for Free Radical Chemistry and Biotechnology & Research School of Chemistry, Australian National University, Canberra ACT, 0200 3 BlueScope Steel Research, P.O Box 202, Port Kembla, NSW, 2502

P46 Thermodynamics and Metabolomics integration into metabolic Genome Scale Model to resolve metabolic flux directions Veronica Martinez1, Stefanie Dietmair1, Lake-Ee Quek1, Lars Keld Nielsen1 1 Australian Institute for Bioengineering and Nanotechnology, The University of Queensland Australia , Corner College and Cooper Rds (Bldg 75) Brisbane, Qld, 4072 98 Poster Authors

P47 Diagnostics for Orbital and Wavefunction Quality Laura K McKemmish1*, Jia Deng1 and Peter Gill1 1 Research School of Chemistry, Australian National University, Science Road, Acton 2601 ACT Australia * [email protected] P48 Far-Infrared spectroscopy of water aerosols using synchrotron radiation Chris Medcraft1,2, Evan G. Robertson3, Dominque R.T. Appadoo2, Sigurd Bauerecker4 and Don McNaughton1 1 School of Chemistry, Monash University, Victoria 3800 Australia, [email protected], don.mcnaughton@monash. edu 2 Australian Synchrotron, 800 Blackburn Rd, Clayton, 3168, Victoria. Australia, [email protected] 3 Department of Chemistry, La Trobe University, Victoria 3083 Australia, [email protected] 4 Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig, Germany P49 Quantum Chemical Studies of the Catalytic Mechanism of E3 Hydrolysis of Organophosphates in the Australian Sheep Blowfly L. cuprina Tamara Meirelles1, Junming Ho1, Michelle Coote1, Colin Jackson1* 1 Research School of Chemistry, Australian National University ACT 0200 *[email protected]

P50 Ab Initio Folding of Helical Peptides Using Adaptive Hydrogen Bond- Specific Charge Scheme Siti Raudah Mohamed Lazim1, Dawei Zhang2 Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore, 637371, 1 [email protected] 2 [email protected]

P51 Amyloid-like fibrillization and the structure of glucagon in the presence of anionic bicelles Ayano Momose 1, Izumi Yamane 1, Hideki Fujita 1, Eri Yoshimoto 1, Izuru Kawamura1, Marc-Antoine Sani2, Frances Separovic2, Akira Naito1 1 Graduate School of Engineering, Yokohama National University, Hodogaya-ku, Yokohama 240-8501, Japan [email protected] 2 School of Chemistry, Bio21 Institute, University of Melbourne, VIC 3010 P52 Modelling Molecular Response in Anisotropic Electric Fields Michael Morris1, Meredith Jordan2 1 School of Chemistry, University of Sydney, NSW, 2006, [email protected] 2 School of Chemistry, University of Sydney, NSW, 2006, [email protected]

99 Poster Authors

P53 Examining the Electronic Interactions of Ligated Copper Nanoparticles Generated by Laser Ablation Synthesis in Solution (LASiS) Ashley Mulder1, Mark Buntine1, Aidon Slaney1, Sean Long1, Max Massi1, Franca Jones1, Mark Ogden1 1 Department of Chemistry, Curtin University, GPO BOX U1987, Perth WA 6845

P54 Patch Fluorimetry to Measure the Membrane Tension Required to Gate Mechanosensitive Ion Channels Takeshi Nomura1, Charles Cranfield1,2, Boris Martinac1,2 1 Victor Chang Cardiac Research Institute, Lowy-Packer Building, 405 Liverpool St, Darlinghurst, 2010. 2 St Vincent’s Clinical School, The University of New South Wales, de Lacy, Victoria St, Darlinghurst, 2010 [email protected]; [email protected]; [email protected]

P55 Structural characterization of triacylglycerols by radical directed dissociation Huong T. Pham 1, Stephen J. Blanksby 2, Gavin E. Reid 3 1 School of Chemistry, University of Wollongong, Australia, [email protected] 2 School of Chemistry, University of Wollongong, Australia, [email protected] 3 Department of Chemistry, Michigan State University, United States, [email protected] P56 Organic Monolayers for Water Evaporation Suppression: A Molecular Dynamic Study Michael Plazzer, George Yiapanis, Irene Yarovsky1 1 Applied Physics, School of Applied Sciences, RMIT University, Melbourne 3000 [email protected] P57 Langevin dynamics modelling of water diffusion in anisotropic biophysical structures. Sean Powell1, Konstantin Momot1 1 Discipline of Physics, Queensland University of Technology, GPO Box 2434, Brisbane, QLD, 4001, [email protected]

P58 Photodissociation Dynamics of Acetaldehyde at 308 nm: A Comparison of Experimental Studies and a Classical Trajectory Study of the Transition State Mechanism Mitchell S. Quinn1, Gabi de Wit2, Scott A. Reid3, B. Klaas Nauta4, Alan T. Maccarone5, Scott H. Kable6, Meredith J. T. Jordan7

P59 Alanine scan of an immunosuppressive peptide: Surface plasmon resonance analysis and structure-function relationships Laura Raguine1, Marina Ali1, Veronika Bender1, Eve Diefenbach2, Nicholas Manolios1 1 Department of Rheumatology, Westmead Hospital, Westmead, NSW 2145, Australia. 2 Protein Production Facility, Westmead Millennium Institute, Westmead, NSW 2145, Australia. 100 Poster Authors

P60 Affinity and selectivity of sea anemone toxin ShK for the Kv1.1, Kv1.2 and Kv1.3 channels from free energy simulations. M.H. Rashid and S. Kuyucak School of Physics, University of Sydney, NSW 2006, Australia, [email protected], [email protected].

P61 Large-scale fully ab initio calculations of ionic liquids using the Fragment Molecular Orbital approach Jason D. Rigby, Douglas R. MacFarlane, Ekaterina I. Izgorodina School of Chemistry, Monash University, Wellington Road, Victoria, 3800, E-Mail: [email protected]

P62 Structural studies of osmoregulatory ABC transporters Stephanie J. Ruiz12, , Maaike Jansen, and Bert Poolman 1 Department of Biochemistry, University of Groningen, The Netherlands 2 [email protected]

P63 Determination of Threshold Dissociation Energies of Li+, Na+, K+ and Cs+ Cationized Dimers of 3-Hydroxyflavone, 5-Hydroxyflavone and 5-Methoxyflavone by FTICR Mass Spectrometry and DFT Calculations Chowdhury Hasan Sarowar1, Michael Guilhaus2, Gary David Willett3, Grainne Moran4 1 School of Chemistry, The University of New South Wales, Sydney, NSW 2052, Australia, [email protected] 2 Bioanalytical Mass Spectrometry Facility, The University of New South Wales, Sydney, NSW 2052, Australia 3 School of Chemistry, The University of New South Wales, Sydney, NSW 2052, Australia, [email protected] 4 Mark Wainwright Analytical Centre, The University of New South Wales, Sydney, NSW 2052, Australia, [email protected]. au

P64 The impact of the ab initio/DFT method used for geometry optimisations on reaction enthalpies D. L. A. Scarborough, C. D. Thompson, E. I. Izgorodina School of Chemistry, Monash University, Victoria, Australia, 3800 Email: [email protected] P65 Spectroscopy of resonance-stabilized hydrocarbon radicals Timothy W. Schmidt, Tyler P. Troy, Nahid Chalyavi, Zijun Ge, Gerard D. O’Connor, Masakazi Nakajima, Neil J. Reilly, Damian L. Kokkin, Klaas Nauta, Scott H. Kable School of Chemistry, The University of Sydney, NSW 2006, Australia

P66 Surface-enhanced Raman Spectroscopy of Isoflavones on Alternative Substrates Ryo Sekine1, Evan G. Robertson,2 Leone Spiccia3, Richard A. Dluhy4, Don McNaughton5 1 Centre for Biospectroscopy, Monash University, Clayton, VIC, 3800, Australia, [email protected] 2 School of Molecular Sciences, La Trobe University, VIC, 3086, Australia, [email protected] 3 School of Chemistry, Monash University, Clayton, VIC, 3800, Australia, [email protected] 4 Department of Chemistry, The University of Georgia, Athens, GA, USA, [email protected] 5 Centre for Biospectroscopy, Monash University, Clayton, VIC, 3800, Australia, [email protected] 101 Poster Authors

P67 Dynamic Characterisation of Surfaces Using In-Silico Nano- Indentation Lachlan Shaw1, George Yiapanis1, David Henry2, Evan Evans3, Irene Yarovsky2 1 School of Applied Sciences, RMIT University, GPO Box 2476, Vic, 3001 2 School of Chemical and Mathematical Sciences, Murdoch University, South Street, WA, 6150 3 BlueScope Steel Research Laboratories, Islands Rd, Port Kembla, NSW, 2505

P68 CyDNA: A versatile photoswitchable biopolymer for advanced fluorescence microscopy applications. Darren A. Smith 1,2,*, Philipp Holliger 3, Cristina Flors 1,* 1 EaStChem School of Chemistry, University of Edinburgh, Edinburgh, EH9 3JJ, United Kingdom. 2 School of Chemistry, University of Melbourne, Melbourne, 3010, Australia. 3 MRC Laboratory of Molecular Biology, Cambridge, CB2 0QH, United Kingdom. P69 Computational characterisation of an unusual metallacalix[4]arene dinitrogen activator Richard Terrett1, Germán E. Cavigliasso1, Rob Stranger1, B.F. Yates2 1 Research School of Chemistry, Australian National University, ACT, 0200, email: [email protected] 2 School of Chemistry, University of Tasmania, Private Bag 75, Hobart, TAS 7001

P70 Recombination of photolytically generated iodine in single iodoalkane microdroplets Phillip J. Tracey1, Bartholomew S. Vaughn1, Adam J. Trevitt1 1 School of Chemistry, University of Wollongong, NSW, 2522 [email protected]

P71 Symmetry, Pseudo-symmetry and Evolution in Protein Structures Donald G Vanselow1 1 nativeproteins.blogspot.com 54 Greenways Rd., Glen Waverley VIC 3150, Australia. [email protected]

P72 Single Microdroplet Laser Spectroscopy Bartholomew S. Vaughn1, Phillip J. Tracey1, Adam J. Trevitt1. 1 School of Chemistry, University of Wollongong, NSW 2522 [email protected]

P73 Molecular Dynamics of Curcumin and Linked Cyclodextrin Dimers Samuel J. Wallace1, David M. Huang2, Takaaki Harada,3 Tak W. Kee4 1 University of Adelaide, North Terrace, South Australia, 5005, [email protected] 2 University of Adelaide, North Terrace, South Australia, 5005, [email protected] 3 University of Adelaide, North Terrace, South Australia, 5005, [email protected] 4 University of Adelaide, North Terrace, South Australia, 5005, [email protected]

102 Poster Authors

P74 De novo Structure prediction of Peptide Based Biomimetic Carbohydrate Receptors Mark Waller1 1 Organic Chemistry Institute, University of Münster, Corrensstraße 40, D-48149 Münster, Germany

P75 Modelling Cellulase Activity upon Cellulose Surfaces using Cellular Automata Andrew C. Warden1, Bryce A. Little2, Victoria S. Haritos1 1 CSIRO Ecosystem Sciences, Clunies Ross St, Acton, Canberra, ACT, 2601 2 CSIRO Livestock Industries, Queensland Biosciences Precinct, 306 Carmody Road, St. Lucia, QLD, 4067 P76 Lipid Composition Regulates the Conformation and Insertion of the Antimicrobial Peptide Maculatin 1.1 Thomas Whitwell1, Marc-Antoine Sani1, Frances Separovic1 1 School of Chemistry, Bio21 Institute, University of Melbourne, VIC 3010 P77 The Quokka Small Angle Neutron Scattering Instrument at OPAL K. Wood1, C. J. Garvey1, E. P. Gilbert1 1 Bragg Institute, Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, Australia

P78 Structure, dynamics and interactions of malaria surface antigens Tessa R. Young1, David K. Chalmers1, Christopher A. MacRaild1, Marie O. Pedersen1, Robin F. Anders2, Raymond S. Norton1 1 Monash Institute of Pharmaceutical Sciences, Monash University, 381 Royal Parade, Parkville 3052, Australia 2 Department of Biochemistry, La Trobe University, Bundoora, VIC 3086, Australia

P79 New insights into the chemical reactivity of the deazaflavin cofactor F420 through quantum chemical calculations. Peng Yuan1, Junming Ho1, Colin J. Jackson1, Michelle L. Coote1 1 Research School of Chemistry, Australian National University, ACT, 0200, [email protected]

P80 Utilization of Ambient Ozone for Determining Double Bond Positions in Unsaturated Lipids Shane R. Ellis1, Marc in het Panhuis2, Todd W. Mitchell3, Stephen J. Blanksby1, 1 ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, School of Chemistry, University of Wollongong, Wollongong, NSW, 2522 2 School of Chemistry, University of Wollongong, Wollongong, NSW, 2522 3 School of Health Sciences, University of Wollongong, Wollongong, P81 Thioflavin T and its derivatives: Revealing their spectroscopic properties in the absence and presence of insulin amyloid fibrils Eric H.-L. Chen 1, Jack C.-C. Hsu 1, Frederick Y. Luh 1, T.-S. Lim2, Rita P.-Y. Chen1 1 Institute of Biological Chemistry, Academia Sinica, Taipei, 11529, Taiwan 2 Department of Physics, Tunghai University, Taichung 407, Taiwan 103 Poster Presentations Sunday 4 December - Session 1

employing ethanol, purified by high performance P1 liquid chromatography (HPLC) and indentified by mass spectrometry. Melatonin and serotonin in characeae The effects of varying day-night regimes, light of different wavelength and Ca2+ concentration on Sabah Al Khazaaly1, Mary Jane Beilby1, the melatonin and serotonin levels will be tested at Susan Murch2, Faisal Albisherawy1 single cell level. Later experiments will include 1 The University of NSW, School of Physics, Kensington, Sydney, exogenously applied melatonin and inhibitors of NSW, 2052, [email protected] indoleamine metabolism, such as Ritalin and 2 University of British Columbia, Okanagan , Kelowna, British Prozac. Columbia, Canada, V1V 1V7 , [email protected] Abstract Neurohormone melatonin (N-acetyl-5- P2 methoxytryptamine) is secreted principally by the pineal gland of mammals including humans. The Zn2+ inactivates H+/OH- channels of concentration levels exhibits a circadian cycle with Chara australis a peak during the night. Other physiological 1 1 functions may depend on the melatonin signal, Sabah Al Khazaaly , Mary Jane Beilby such as immune antioxidative defences, 1 The University of NSW, School of Physics, Kensington, Sydney, NSW, 2052, [email protected] hemostasis and glucose regulation (Claustrat et al. 1 The University of NSW, School of Physics, Kensington, Sydney, 2005, Sleep Medicine Reviews 9: 11). Disturbed NSW, 2052, [email protected] melatonin secretion is likely to predispose the Abstract organism to disease. Serotonin, which forms in the same metabolic pathway as melatonin, functions Zn2+ inactivates many types of animal H+ as a neurotransmitter in brains of animals. channels by binding to histidine residues of the channel proteins (DeCoursey, 2010, Physiology, Recent research found melatonin and serotonin in 25: 27). Mercaptoethanol (ME) reverses this higher plants (Murch and Saxena, 2002, In Vitro inhibition by scavenging the zinc ions. Are plant H+ Cellular & Developmental Biology - Plant, 38, 531; (or OH-) channels sufficiently similar to be affected Posmyk and Janas, 2009, Acta Physiologia by Zn2+? Plantarum 31: 1). Some medicinal plants, such as St. John’s wort, contained up to gs per g of tissue. Giant-celled characeae, extant relatives to The structure of melatonin and serotonin is closely ancestors of all land plants, exhibit acid and related to an important plant growth hormone alkaline banding with circulating external currents auxin. It appears that these ancient molecules are between the zones (Spear et al 1969, Journal of highly conserved across biological kingdoms and General Physiology, 54: 397; Walker and Smith, might also act in plants as growth hormones, 1977, Journal of Experimental Botany, 28: 1190). In antioxidants and chronobiological substances. the acid zone the proton pump exports H+ out of the cell, while in the alkaline zone H+/OH- The giant-celled characeae are extant relatives of channels facilitate either passive H+ influx or OH- ancestors of all land plants and are used efflux. Different schemes have been proposed extensively to model physiology and involving CO2 and HCO3- transport, but there is electrophysiology of land plant cells. Thus the agreement that banding facilitates carbon presence or absence of melatonin and serotonin is assimilation in slightly alkaline ponds, where of interest. Preliminary experiments with salt freshwater characeae live. Cells transferred into a sensitive Chara australis and salt tolerant medium of pH above 10.0 exhibit high Lamprothamnium succinctum yielded conductance and the membrane PD (potential comparatively high amounts of melatonin and difference) behaves like a pH electrode: the whole serotonin of up to 4 g/g and 50 g/g, respectively. cell becomes an alkaline band (Bisson and Walker, Melatonin and serotonin were extracted by 1980, Journal of Membrane Biology 56: 1). Upon 104 Poster Presentations Sunday 4 December - Session 1

exposure to 1 mM ZnCl2, this high pH state is abolished, but can be restored by exposure to 0.5 P4 mM mercaptoethanol. Banding also disappears in response to ZnCl2. Experimental and Computational Investigations into Size Selected Beilby and Al Khazaaly (2009, Journal of Membrane Biology, 230: 21) and Al Khazaaly et al Gold Clusters on Semiconductor (2009, European Biophysics Journal 39: 167) Supports as Photoelectrochemical postulated that H+/OH- channels open transiently Catalysts at the onset of saline stress in salt sensitive Chara australis, causing membrane PD noise; and remain Jason F. Alvino1, Greg F. Metha2 open in latter stages of saline stress, contributing 1 The University of Adelaide, North Terrace Campus, SA, 5005, to cell deterioration. Zn2+ inhibited the saline noise [email protected] 2 The University of Adelaide, North Terrace Campus, SA, 5005, and the upwardly concave I/V characteristics [email protected] associated with the H+/OH- channel opening after several hours of saline stress. Both these effects Abstract could be reversed by ME. We will discuss the For many years it has been known that similarity of plant and animal H+/OH- channels and semiconductor surfaces or particles such as TiO2 the increasing evidence for role of these channels can absorb light in order to directly drive the in plant salinity stress. processes required to generate H2. It has been shown in recent years that doping TiO2 with various noble metal nanoparticles such as Au or Pt P3 can promote H2 generation by acting as a ‘reservoir’ for photo-generated electrons. Phenol and p-Chorophenol Experimental studies are being developed to Adsorption onto Alumina-Grafted investigate the photo-catalytic potential of various Different Polymers configurations of size selected gold clusters on semiconductor surfaces using an experimental Hadi S. Al-Lami 1, Ammar H. Al-Dujiali 2, apparatus that can provide immediate feedback Maha T. Sultan 3 on the gas composition of the reaction. 1 Department of Chemistry, College of Science, University of Computational studies have been performed on Basra-Iraq 2,3 Department of Chemistry, College of Education/ Ibn various rutile (110) and anatase (101) TiO2 surface Al-Haitham, University of Baghdad-Iraq. models utilizing the ONIOM partitioning scheme. This computational technique can model large Abstract systems by defining two or three layers within the The ability of different alumina-grafted polymers structure that are treated with varying levels of was examined for adsorption of phenol and accuracy. In this work the high layer was treated p-chlorophenol under different conditions (i.e. with density functional theory and the low layer concentrations and temperatures). Adsorption surrounding lattice structure was treated with behavior for standard alumina, alumina-graft molecular mechanics methods. This has allowed acrylic acid monomer and other three polymers (A, for the modelling of a large area of the TiO2 B, C) in relation to adsorption of phenol and surface with minimal computational expense while p-chlorophenol showed that adsorption follows utilizing atomic centred basis sets for the Freundlich equation for phenol and p-chlorophenol interaction site. Various types of defect sites were while substances behavior was different in this modelled including but not limited to i) oxygen process as the standard alumina adsorbed phenol vacancies, ii) smooth step-edges, and iii) rough better than others while the adsorption of step edges. Au, Au2 and Au3 clusters were then p-chlorophenol onto alumina-graft acrylic acid added to these defect sites to determine the monomer and polymer A was better. Both binding energy, reaction profiles, density of states polymers B and C showed a good adsorption for and morphological changes to the TiO2 surface. phenol and p-chlorophenol. 105 Poster Presentations Sunday 4 December - Session 1

The experimental apparatus and an explanation of ground state and both v12 and v8 at high Ka, and the computational procedure, including preliminary a global fit including the ground state, v12, v8, v7, results, will be presented in this poster. 2v12, v12 + v8, 2v8, v10 and v6 was achieved. The combination and overtones are included in the fit as dark-states, since they were too weak to be P5 observed. 1. F. J. Lovas, J. M. Hollis, A. J. Remijan and P. R. Jewell, Astrophys. J., 2006, 645, L137 High-resolution FTIR spectroscopy 2. M. K. Bane, C. D. Thompson, E. G. Robertson, R. T. Appadoo of the ground state, v8, v7, v6 and and D. McNaughton, Phys. Chem. Chem. Phys., 2011, 13, 6793 3. M. K. Bane, E. G. Robertson, C. D. Thompson, R. T. Appadoo, Coriolis “perturbation allowed” v12 C. Medcraft and D. McNaughton, J. Chem. Phys., 2011, 134, and v10 modes of ketenimine. 234306 4. Analysis of v10 and v6 is currently unpublished M. K. Bane1, C. D. Thompson1, E. G. Robertson2, D. R. T. Appadoo3, C. Medcraft1, D. McNaughton1. 1 School of Chemistry, Monash University, Victoria 3800 Australia 2 Department of Chemistry, La Trobe University, Victoria 3083 Australia 3 Australian Synchrotron, 800 Blackburn Rd, Clayton, 3168, Victoria. Australia Abstract Ketenimine (CH2CNH) is a transient molecule that is of interest in interstellar chemistry and about P6 which little is known. This tautomer of acetonitrile has been identified in the star forming region An improved method, with Sagittarius B2(N) by observing microwave theoretical analyses, for the simple emissions (1). In this study far- and mid-IR high experimental measurement of liquid resolution spectra were recorded using a Bruker junction potentials HR125 coupled to the far-IR beam line of the Australian synchrotron and both pure ground state Peter H Barry1, Trevor M Lewis1, Andrew J rotational transitions and ro-vibrational transitions Moorhouse1 were recorded. 1 Dept of Physiology, School of Medical Sciences, University of New South Wales, Sydney, NSW 2052, Australia. Email: p. The excited vibrational states exhibit a complex [email protected]; [email protected]; a.moorhouse@ ro-vibrational structure, due primarily to strong unsw.edu.au Coriolis interactions. As a consequence of this Abstract coupling, some of these modes exhibit a novel intensity sharing effect, with the relatively weak v10 In electrophysiological experiments, accurate and v12 (2) bands being analyzed completely potential measurements require corrections for using perturbation allowed transitions, which liquid junction potentials (LJPs). Under certain exhibit intensities independent of their own natural conditions, as in patch clamp experiments and dipole moment derivative. dilution potential measurements, their magnitude can often be ~5-10 mV or more. In most cases, The analysis of v7 (3), v10 and v6 (4) were also where the ion mobilities are known, LJP complicated by the presence of local Fermi and corrections can be simply calculated. However, in Coriolis resonances with the higher order order to confirm such calculations, or if ion excitations of v12 and v8, which are themselves mobilities are not known accurately, it is necessary strongly Coriolis coupled. Analysis of ground state to measure LJPs experimentally. We describe here combination differences of v7 also uncovered an improved simple and accurate method for second order Coriolis interactions between the doing this using a freshly-cut 3M KCl-agar 106 Poster Presentations Sunday 4 December - Session 1

salt-bridge (in polyethylene tubing) as a reference electrode. Critical to success, is cutting off at least P7 the last 5 mm of this KCl-agar salt-bridge just before it is placed into a different test solution. This Computational and Experimental ensures a fresh 3M KCl-agar surface in contact investigations into catalytic with the test solution, and eliminates the major applications of gas-phase gold- history-dependent problem that normally arises niobium bimetallic clusters with 3M KCl reference salt-bridges (e.g., [1] and [2]). The measured potentials also need to be Trystan Bennett1, Robert A. Hardy1, Gregory corrected for a small, well-defined and easily F. Metha1 calculable, shift in LJPs at this 3M KCl salt-bridge. 1. The University of Adelaide, North Terrace Campus, Adelaide SA We directly demonstrate the extent of the 5005. [email protected] history-dependent problems and how the Abstract freshly-cut tip eliminates them, supporting these experiments with new theoretical analyses of NaCl Mass Spectra of oxygen-poor bimetallic Au/Nb diffusing into a 3M KCl-agar salt bridge and the clusters (AunNbxOy; n=0-2,x=1-5,y=0-3) were KCl diffusing out of it, with diffusion coefficients recorded from clusters produced in the gas phase corrected for the 4% agar gel used in the using laser ablation, and ionised via multi-photon salt-bridges [3]. Using this improved technique, we ionisation with 220 nm light. have measured LJPs for diluted solutions of NaCl Computational studies were undertaken on all (with and without CaCl2), LiCl, KCl and CsCl and species observed, using density functional theory for biionic combinations of the undiluted salts at the M06-L/SDD/aug-cc-pVTZ level of theory. (some earlier measurements are in [4, 5]). The Gold atoms incorporated into these molecules measured values give excellent agreement were found to attain δ- charge build-up, with (generally within expected errors of 0.1 mV) with correlation between charge magnitude and the LJPs theoretically calculated with the Henderson oxidation state of the niobium atoms. Evidence of equation [6], and incorporated into a liquid junction gold substitution of both niobium and oxygen potential calculation program (JPCalc; [7]). We also atoms was found within predicted geometries. demonstrate that ion activities rather than Benchmarking of eleven density functionals was concentrations should be used for dilution LJP undertaken across ionisation energies and calculations. electron affinity calculations, with M06-L found to 1. Barry, PH & Diamond, JM (1970) J Membrane Biol. 3: 393-122 be superior for calculations of niobium oxide 2. Neher E (1992) Meth. Enzym. 207: 123-131 clusters. 3. Slade AL, Cremers AE, Thomas HC (1966). J. Phys.Chem. 70: 2840-2844. This poster will present findings from the 4. Sugiharto S, Carland JE, Lewis TM, Moorhouse AJ, Barry PH benchmarking of eleven density functionals with (2010). Pflügers Archiv 460: 131-152. niobium oxide clusters, modelling both electron 5. Barry PH, Sugiharto S, Lewis TM, Moorhouse AJ. (2010) affinities and ionisation energies. The functionals Channels 4: 142-149 6. Barry PH, Lynch JW. (1991) J. Membrane Biol. 121: 101-117. benchmarked represent a wide array of 7. Barry, PH (1994) J. Neurosci. Meth. 51: 107-116 approaches, from pure DFT approaches such as B97-D and M06-L, to hybrid DFT approaches such as B3LYP, B3P86, and B98. Further results are presented from the experimental/computational application of the best performing functional found during benchmarking, M06-L. Structure calculations and Hirschfeld charge investigations were performed upon 16 bimetallic gold-niobium oxide clusters, ranging in size from 3 to 9 atoms. Examinations of electronic structure, motif development and structure trends 107 Poster Presentations Sunday 4 December - Session 1

trend are undertaken, with the end goal of assessing the bimetallic clusters’ suitability for P9 further surface-deposition catalytic studies. In silico modeling of protein dynamics and drug design P8 Melissa J. Buskes1, David J. D. Wilson2, Belinda M. Abbott3 Designing single-molecule assays to 1 La Trobe Institute for Molecular Science, La Trobe University, image the dynamics of molecular Plenty Rd, Bundoora, VIC, 3086, [email protected] 2 La Trobe Institute for Molecular Science, La Trobe University, chaperones Plenty Rd, Bundoora, VIC, 3086, [email protected]

1 2 3 La Trobe Institute for Molecular Science, La Trobe University, Quill Bowden and Till Böcking Plenty Rd, Bundoora, VIC, 3086, [email protected] 1 Centre for Vascular Research, UNSW, Sydney 2052, [email protected] Abstract 2 Centre for Vascular Research, UNSW, Sydney 2052, till. [email protected] This presentation reports current results from an ongoing study aimed at identifying selective and Abstract potent inhibitors of target kinases through Molecular chaperones maintain protein molecular modeling – computer aided drug homeostasis in the cell by catalysing a wide variety design. The study of the interaction of small of processes throughout a protein’s life cycle. Their molecules with proteins is a long held interest in functions include protein folding, remodelling of the Molecular Modeling group at La Trobe protein assemblies, protection from denaturation University. and resolubilisation of proteins from aggregates The work presented here builds on previous that accumulate during cell stress. The aim of our studies designed to develop a potent inhibitor of research is to elucidate the molecular mechanisms the target kinase, with a major focus on the issue of how chaperones from the Hsp70 family interact of selectivity of inhibitors. This was achieved by with proteins that have assembled into oligomers modeling inhibitors through selected protein or are on the pathway towards aggregate kinases. Biological assay results of our lead series formation. Utilisation of single-molecule of compounds highlight selectivity matters fluorescence microscopy techniques will allow us between these particular kinases, and these to observe individual molecules in the dynamic kinases were therefore selected for analysis. Our chaperone-substrate interactions and thus resolve goal was to optimize the lead compounds as a reaction pathways that are obscured in traditional result of modeling selectivity. ensemble approaches. Here we present our initial results on developing strategies for protein Results of molecular dynamics modeling of labelling and design of the fluorescence imaging inhibitors of the protein kinases will be presented. assay. This research has implications for a range In this work we have extensively used the AMBER of neurodegenerative diseases that are package in conjunction with the MM-PBSA and characterised by the accumulation of insoluble MM-GBSA methods. Analysis of model protein aggregates (amyloid fibrils). Disease states preparation, benchmarking and validation of were previously attributed to the presence of these methodology, in comparison with experimental amyloids in the neuronal regions, however current data, was carried out in order to provide an research suggests that toxicity is actually exerted indication of accuracy, reproducibility and reliability by soluble pre-fibrillar species. A better of this approach to the calculation of binding understanding of the interactions of chaperones energies. with assemblies of disease proteins will shed light on the role of chaperones in modulating the progression of these diseases. 108 Poster Presentations Sunday 4 December - Session 1

negates the contributions from the irregular P10 movement and tumbling motions of E.Coli. Differential Dynamic Microscopy In this abstract, we report on measurements of Studies of Bacterial Motility bacterial motility through using DDM. We analyse a number of strains of bacteria with different flagella C. Carnovale1, R. Nixon-Luke1, G. Bryant1. arrangements, and compare the results with 1 School of Applied Sciences, RMIT University, GPO Box 2476, traditional methods. Melbourne, Victoria, 3000 We discuss the application to other motile Abstract micro-organisms of varying sizes as well as future The importance of cell motility is apparent in many generations of synthesised self motile molecules facets of biology. It plays a fundamental role in the 1. Berg, H.C. and D.A. Brown, Chemotaxis in Escherichia coli analyzed by three-dimensional tracking. Antibiotics and process of internal fertilisation in vivo as well as chemotherapy, 1974. 19: p. 55-78. disease transmission and the spread of infection. 2. Nossal, R., S.H. Chen, and C.C. Lai, Use of laser scattering for quantitative determinations of bacterial motility. Optics Used often as a model for understanding bacterial Communications, 1971. 4(1): p. 35-39. motility, Escherichia coli generally exhibits random 3. Cerbino, R. and V. Trappe, Differential dynamic microscopy: walk movement in isotropic conditions. Probing wave vector dependent dynamics with a microscope. Physical Review Letters, 2008. 100(18). Responsible for the motility of E. Coli, are 4. Wilson, L.G., et al., Differential Dynamic Microscopy of Bacterial appendages called flagella which are arranged Motility. Physical Review Letters, 2011. 106(1). laterally and distributed over the entire external cell surface. This peritrichous arrangement of flagella allow E. Coli to alternate forward motion driven by counter clockwise flagella rotation for ~1 second P11 before reversal to clockwise movement for ~0.1 Exciton Migration in Conjugated second which prompts a change in direction through a brief tumbling motion [1]. Polymer Dots The use of dynamic light scattering to analyse Scott N. Clafton1, Dr David M. Huang2, Ming bacterial motility has been explored for many Chiu3 and Dr Tak W. Kee4 decades. In 1971 a seminal study performed by 1 University of Adelaide, North Terrace Adelaide, South Australia, 5005, [email protected] Nossal, Chen & Lai [2] established one of the 2 University of Adelaide, North Terrace Adelaide, South Australia, earliest autocorrelation functions to interpret the 5005, [email protected] swimming speed distributions of E. Coli. While this 3 University of Adelaide, North Terrace Adelaide, South Australia, method of analysis provides accurate data for 5005, [email protected] diffusion rate and the fraction of non motile cells, 4 University of Adelaide, North Terrace Adelaide, South Australia, 5005, [email protected] limitations of the model mean that non linear movement such as tumbling cannot be accounted Abstract for. Whilst using a low scattering angle (and Energy transfer dynamics of the conjugated effectively a low scattering vector), lessens polymer poly[2-methoxy-5-(2-ethylhexyloxy)-1,4- undesirable contribution from the tumbling phenylene-vinylene] (MEH-PPV) in two different motions, limitations in equipment capability solvent environments have been investigated using prevent this from being a possibility in most femtosecond fluorescence upconversion laboratory settings. spectroscopy. The two environments are that of a Initially tested with colloidal suspensions [3], reasonably good solvent (tetrahydrofuran) in which differential dynamic microscopy (DDM) is a new MEH-PPV adopts a partially extended microscope technique based on the principles of conformation and a very poor solvent (water), DLS which has recently been tested using which drives the polymer chains into spherical and bacterial samples [4]. The main advantage over highly compact nanoparticles (CPDots). Isotropic DLS is that measurements can be taken using a fluorescence kinetic data show energy transfer very small scattering vector which effectively behaviour in both solvent environments that is 109 Poster Presentations Sunday 4 December - Session 1

consistent with previous studies of conjugated have similar turnovers when all substrates are at polymers. Time resolved fluorescence anisotropy saturating concentrations, under physiological decay has previously been used to show that conditions the turnovers could be quite different. energy transfer in partially extended polymer Furthermore, based on the different rate- conformations occurs both through space and determining steps, one would expect the turnover along the polymer backbone with approximate of the shark enzyme to be much more sensitive to time constants of 1.4 ps and 110 ps, respectively. the extracellular K+ concentration than that of the By comparing this result to the anisotropy decay of pig. The apparent paradox of significantly different CPDots it is clear that energy transfer in this kinetics in spite of very similar structures leads one system occurs exclusively in a through space to ask what it is that really determines the kinetics manner. This is consistent with the hypothesis that of the Na+,K+-ATPase. Are subtle differences in the compact structures of CPDots provide many the structure of the alpha-subunit sufficient to chromophores capable of participating in energy explain the different kinetics? Could the kinetic transfer in close proximity to the excited differences be due to differences in the structure chromophore. of the beta-subunit or the gamma (or FXYD) subunit? Could their origin lie in different lipid compositions of the surrounding membrane or be P12 associated with differences in protein-protein interactions (i.e. between alpha-beta protomers) Species differences in the kinetics of within the membrane? 1. Morth JP et al (2007) Nature 450: 1043-5 the Na+,K+-ATPase 2. Shinoda T et al (2009) Nature 459: 446-50 Ronald J. Clarke and Flemming Cornelius 3. Khalid et al (2010) Biophys J 98: 2290-8 4. Myers et al (2011) Biophys J 100: 70-9 School of Chemistry,University of Sydney, Sydney, NSW 2001, Australia, and Department of Physiology and Biophysics, University of Aarhus, Aarhus, Denmark Correspondence.: [email protected] P13 Abstract Cardiac troponin: a paramagnetic Crystal structures of the Na+,K+-ATPase from two relaxation enhancement NMR study animal species (pig1 and shark2) have now been resolved. The 3D structures are very similar and Nicole M Cordina1, C K Liew2, D A Gell2, J P the amino acid sequences of the alpha subunits of Mackay2, T M Logan3, L J Brown1 the two enzymes display ~90% homology. 1 Department of Chemistry and Biomolecular Sciences, However, in spite of the similar structures, Macquarie University, NSW 2109, Australia stopped-flow investigations of the partial reactions 2 School of Molecular and Microbial Biosciences, University of Sydney, NSW 2006, Australia of the same preparations used for structure 3 Institute of Molecular Biophysics, Florida State University, determination have shown that the pig and shark Tallahassee, FL 32306, USA enzymes display significant differences in their Abstract kinetics3,4. In the case of the pig enzyme, the major rate-determining step of the reaction cycle Cardiac Troponin is a trimeric thin filament protein under saturating substrate conditions is the E2 → complex that regulates muscle contraction. E1 conformational transition associated with the Calcium (Ca2+) binding to the Troponin C (TnC) deocclusion of K+ ions and their release to the subunit triggers the complex to undergo a large cytoplasm. For the shark enzyme the major conformational switch from the OFF state, where rate-determining step appears to be the occlusion acto-myosin interaction is sterically blocked, to the of K+ ions from the extracellular medium by the ON state, where acto-myosin interaction, and thus phosphorylated enzyme, E2P. These differences in muscle contraction can occur. The 18 kDa rate-determining step could have major Ca2+-binding TnC subunit, which constitutes the consequences for the physiology of the animals structural core of the troponin complex, has been concerned. For example, although both enzymes well characterized, however much less is known 110 Poster Presentations Sunday 4 December - Session 1

about the 24 kDa inhibitory subunit, TnI. The structure of troponin is of medical significance P14 since several mutations, which occur in all subunits of the troponin complex, have been Unimolecular Reaction Chemistry of linked to hypertrophic cardiomyopathy (HCM). We Atmospheric Peroxyl Radicals have employed site-directed spin-labeling and paramagnetic relaxation enhancement (PRE) NMR Gabriel da Silva Chemical and Biomolecular Engineering, The University of spectroscopy to position key functional regions of Melbourne, Parkville 3010, Australia the TnI subunit with respect to the TnC subunit in the binary TnC-TnI complex. The positioning of TnI Abstract with respect to TnC was performed in both the Volatile organic compounds (VOCs) and absence and presence of Ca2+to understand the oxygenated VOCs (OVOCs) play a key role in switch mechanism. Our strategy involves attaching determining the oxidative chemistry of the a nitroxide spin label to single cysteine mutants of atmosphere, particularly in the planetary boundary 14N-TnI and reconstituting the spin-labeled TnI layer in remote forested regions, where well-known with 15N-TnC. TROSY experiments were HOx (OH + HO2) radical cycles are involving ozone performed in the paramagnetic and diamagnetic and NOx are relatively inefficient. Numerous field states which enabled us to measure distances (10 studies conducted over the last decade have - 25 Å) between the TnI spin label and assignable identified that OH radical levels are consistently TnC residues. We have spin labeled several key elevated over model predictions in forested areas, structural and functional regions of TnI, including particularly those with high levels of the biogenic the cardiac specific N-extension (TnI-28), the VOC isoprene and low levels of NOx. Unimolecular N-terminal region (TnI-57), the inhibitory region decomposition reactions of peroxyl radicals (TnI-137 and TnI-143), and the switch peptide formed in the OH-initiated oxidation of isoprene (TnI-151 and TnI-159). The two switch peptide have been suggested as a mechanism for hydroxyl probe sites clearly show release of the switch radical regeneration in these environments. Using peptide from the hydrophobic pocket in the TnC computational chemistry and reaction rate N-domain in the absence of Ca2+. The effect of modelling, rate constants have been estimated for TnI phosphorylation on the conformation of the isoprene peroxyl radical decomposition. binary troponin complex was also examined. Furthermore, the potential for OH radical recycling Phosphorylation of the TnI N-extension (S23, S24) from the isoprene oxidation products clearly perturbs interactions between the TnC methacrolein, methyl vinyl ketone, and glyoxal is C-domain and the TnI N-extension. We have also also examined. performed experiments to investigate the effect of a recently identified TnC HCM mutation, A8V (Landstrom et al, 2008, J Mol Cell Cardiol). Structural consequences of this mutation were observed in isolated TnC.

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References P15 Witham et al (2011) Proteins: Structure, Function, and Bioinformatics 79: 2444-54. Structural Analysis of Missense Goodchild et al (2009) European Biophysics Journal 39: 129-38. Mutations in the CLIC2 Chloride Intracellular Ion Channel Protein P16 E L Daniel1, J E Hare2, S C Goodchild3, N M Cordina4, L J Brown5 The Role of Spin in Triplet-Triplet 1 Department of Chemistry and Biomolecular Science, Macquarie Upconversion University, Sydney, New South Wales, 2109, elizabeth.daniel@ students.mq.edu.au A. Danos1, Y. Y. Cheng1, D. R. McCamey2, T. W. Abstract Schmidt1 1 School of Chemistry, The University of Sydney, NSW 2006, Chloride Intracellular Channels (CLIC proteins) are Australia GST homologues that are part of a conserved 2 School of Physics, The University of Sydney, NSW 2006, protein family with dynamic properties. Members Australia of the CLIC protein family have been shown to Abstract auto-insert into membranes, directly from the Triplet-Triplet Annihilation (TTA) Upconversion is a cytosol, to create active ion channels. Recently, class of photochemical reactions that combine the five missense mutations (H101Q, S109C, P160A, energies of two or more photons into a single, D161H & D161Y) in the CLIC2 protein have been higher energy photon. Sunlight with energy below found in a large-scale next generation the bandgap of a semiconductor photovoltaic resequencing of X chromosome genes. One of device, which normally is not absorbed, is thus these mutations, H101Q, was linked to X-linked reclaimed. intellectual disability (XLID) with two male patients exhibiting traits and features of XLID including Upconversion occurs when two molecules absorb seizures, thumb position abnormality, large ears, low energy photons and Inter-System Cross into and large testes. The other four mutations were triplet excited states. Conservation of the also found in healthy individuals, suggesting that electrons’ spin allows for the molecules’ energies the CLIC2 protein is fully functional despite the to disproportionate, producing two singlet states mutations. An in silico modelling study proposed as a result. One of these is in the ground state, and that the structural stability, inherent flexibility and the other in a highly excited state. Fluorescence membrane binding properties are affected by from the excited singlet generates the upconverted these mutations (Witham et al., 2011). In particular, photon, which can then power a photovoltaic the XLID linked H101Q mutation was suggested to device. Jablonski diagrams for these processes be more stable in solution but to exhibit reduced are shown in Figure 1. plasticity necessary for binding and insertion into the membrane bilayer. To confirm these modelled observations, we will perform in vitro experiments for each of these mutations to determine the thermal stability and membrane binding properties of the CLIC2 proteins. We have cloned CLIC2 and introduced each of the five missense mutations. We will express and purify the proteins for analysis of their conformational stability by Circular Figure 1: Jablonski diagrams of triplet formation (right), and TTA Dichroism spectroscopy. Additionally, we will use a (left) [1]. sucrose loaded vesicle sedimentation assay to Although TTA upconversion has been determine if membrane-binding properties are demonstrated within the School of Chemistry and impaired (Goodchild et al., 2009). The data will be elsewhere, the spin mixing processes that result in discussed in the context of the predicted effects annihilation remain poorly understood [2] for each mutation. 112 Poster Presentations Sunday 4 December - Session 1

Furthermore, no theoretical treatment has yet Melbourne, 30 Flemington Road, Victoria, 3010, Australia, lfe@ accounted for the spin precession phase, nor unimelb.edu.au satisfactorily explained the non-uniform effects of Abstract magnetic alignment upon upconversion rates [3]. The major lesion in DNA caused by exposure to Electron Paramagnetic Resonance (EPR) is an ultraviolet radiation is formation of cyclobutane ideal tool for examining the role of triplet spin in pyrimidine dimers (CPD), namely cis,syn-thymine- TTA upconversion [4]. Our experiments involve thymine cyclobutane dimers (c,s-T<>T), resulting using microwaves to excite molecules between the from [2π+2π] cycloaddition of two adjacent bases three degenerate triplet states, which correspond in the same oligonucleotide strand.1 This lesion to the three possible spin orientations. By altering has serious biological consequences, such as the populations of the triplet states and observing incorrect DNA replication, which could lead to the changes in upconversion intensity, we mutation, cancer or cell death.2 Whereas investigate: the natural occupancy of the three spin placental mammals, including humans, remove states following intersystem crossing, which of the CPD lesions through nucleotide excision repair, in nine triplet pair configurations contribute to prokaryotes, plants, and a variety of animals upconversion, and which of these pair states dimerized pyrimidines are efficiently converted to quench the reserve of excited molecules. their monomeric form by the enzyme DNA Key Words photolyase in a light-driven catalytic reductive Triplet, spin, upconversion, EPR, ESR, photovoltaics electron transfer cycle.3 1. Fuckel, B., et al., Singlet Oxygen Mediated Photochemical Upconversion of NIR Light. The Journal of Physical Chemistry A recent study4 revealed that the attachment of a Letters, 2011. 2(9): p. 966-971. free electron to the cyclobutane pyrimidine dimers, 2. Cheng, Y.Y., et al., Kinetic Analysis of Photochemical Upconversion by Triplet−Triplet Annihilation: Beyond Any Spin c,s-DMT<>DMT and c,a-DMT<>DMT, leads to the Statistical Limit. The Journal of Physical Chemistry Letters, formation of dimer radical anions, very likely 2010. 1(12): p. 1795-1799. through dipole bound states.5 These radical 3. Mezyk, J., et al., Effect of an External Magnetic Field on the anions exhibit a lifetime of at least 80 μs, showing Up-Conversion Photoluminescence of Organic Films: The Role of Disorder in Triplet-Triplet Annihilation. Physical Review that they are much more stable than previously Letters, 2009. 102(8): p. 087404. believed and that the splitting of the CPD radical 4. Atherton, N.M., et al., Electron spin resonance. Vol. 14, A Review anion into the respective pyrimidine monomers is of recent literature to 19931994, Cambridge: Royal Society of associated with an activation barrier. This study Chemistry. was extended to investigate the attachment of free electrons to uracil cyclobutane pyrimidine dimers (DMU<>DMU) with different geometry at the P18 cyclobutane ring. Along with these experiments, we undertake theoretical approach to understand, Bonding between the uracil how the stereochemistry at the cyclobutane ring monomers of the cyclobutane affects the stability of the CPD radical anion, and pyrimidine dimer radical anion by its dissociation. By means of quantum chemical means of quantum chemical calculations we investigate the bonding between the dimers of c,s-DMU<>DMU as well as calculations t,s-DMU<>DMU. We compare the results of Linda Feketeová2, Andreas density functional theory to wave function based Mauracher1,David Gschliesser1, Peter Bartl1, approaches and post Hartree-Fock calculations. Violaine Vizcaino1, Lukas An der Lan1, Catrin In addition we look at the potential energy surface Goeschen2, Stephan Denifl1, Richard A.J. O’Hair2, for an approximate dissociation process of the T. D. Märk1, P. Scheier1, U. Wille2 dimers. 1 Institut für Ionenphysik und Angewandte Physik, Leopold- [1] J. Cadet and P. Vigny, in Bioorganic Photochemistry: Franzens-Universität, Technikerstr. 25, Innsbruck, 6020, Austria, Photochemistry and the Nucleic Acids, ed. H. Morrison, John [email protected] Wiley, New York, pp. 1–272 (1990) 2 ARC Centre of Excellence for Free Radical Chemistry and [2] A. Dussy, E. Meggers and B. Giese, J. Am. Chem. Soc. 120 Biotechnology, School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of 113 Poster Presentations Sunday 4 December - Session 1

7399 (1998) Since the discovery that the ESI of solution of [3] A. Sancar, Chem. Rev. 103 2203 (2003) zwitterionic GB (1) leads to the formation of a [4] A. Edtbauer, K. Russell, L. Feketeová, J. Taubitz, C. number of multiply protonated clusters [Mn+mH] Mitterdorfer, S. Denifl, R. A. J. O’Hair, T. D. Märk, P. Scheier and U. Wille, Chem. Commun. 7291 (2009). m+, where m = 1,...,4, with relatively high [5] A. Edtbauer, S. Denifl, V. Vizcaino, L. An der Lan, K. Russell, J. abundance,1 we have studied the collision- Taubitz, U. Wille, L. Feketeová, R. A. J. O’Hair, T. D. Märk, E. induced dissociation (CID) and electron-induced Illenberger and P. Scheier, Chem. Phys. Chem. 11 561 (2009) dissociation (EID) reactions of these clusters in detail for one of the larger size [M21+2H]2+ clusters of GB,2 as well as clusters [M15+2H]2+ of P19 zwitterionic GB, and DMSA, that are close to the stability limit, i.e. Coulomb repulsion of the charge Structure and binding energies of within the cluster competes with attractive forces the doubly charged zwitterionic such as hydrogen bonding and charge-dipole betaine clusters interactions.3 Multiply protonated clusters fragment via competitive neutral loss and charge Linda Feketeová2, Emilie Cauët1, William A. separation. Donald2, Richard A.J. O’Hair2, 1 Service de Chimie Quantique et Photophysique, Université Libre Density functional theory (DFT) calculations on the de Bruxelles, avenue F.D. Roosevelt 50 CPi 160/09, Brussels, doubly charged dimer suggest that the doubly 1050, Belgium, [email protected] charged clusters consist of a [M2+2H]2+ core 2 ARC Centre of Excellence for Free Radical Chemistry and based on the hydrogen-bonded carboxylic acid Biotechnology, School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of dimer.1 In the present study we investigate the Melbourne, 30 Flemington Road, Victoria, 3010, Australia, lfe@ structure and stability of the larger clusters using unimelb.edu.au DFT calculations in order to gain additional insight. Abstract [1] Feketeová, L.; O’Hair, R. A. J. Chem. Commun. 2008, 4942-4944. Ionic clusters are important species in a wide [2] Feketeová, L.; O’Hair, R. A. J. Rapid Commun. Mass Spectrom. variety of areas, none more obvious than biological 2009, 23, 3259-3263. [3] Yoo, E. J.-H.; Feketeová, L.; Khairallah, G. N.; O’Hair, R. A. J. J. processes. The advent of electrospray ionisation Phys. Chem. A. 2011, 115, 4179-4185. (ESI) has provided a new method for generating a wide range of cluster ions, including ionic clusters and biomolecular clusters. One of the fundamental differences between amino acids in solution and in P20 the gas phase is the fact that they exist Parametric Sensitivity Analyses of predominantly in the zwitterionic form (H3N+CH2CO2-) in solution but adopt the the Insulin Signalling Pathway nonzwitterionic form (H2NCH2CO2H) in the Catheryn Gray 1, Adelle C. F. Coster 1,2 gas-phase. Betaines (e.g. Glycine Betaine (GB) 1, 1 School of Mathematics & Statistics, University of New South Dimethylsulfonioacetate (DMSA) 2) are particularly Wales interesting as a model of the fundamental gas 2 Garvan Institute of Medical Research, Darlinghurst NSW phase chemistry of the zwitterionic form of amino Abstract acids, due to the presence of their permanent fixed charges. There is no comprehensive mathematical model of the complex biological dynamics of insulin signalling. The identification of the main nodes of activity and the underlying mechanisms connecting signal transduction to physical translocation of glucose transporters is a significant biological outcome as the metabolic effects of insulin on glucose uptake are fundamental to life. Given the ubiquitous nature of 114 Poster Presentations Sunday 4 December - Session 1

this feedback and control system, quantitative modelling is of widespread scientific interest. In the Sensitisation of TiO2 with a wide variety of organic longer term, understanding how this dynamic and inorganic dyes has been extensively studied in system operates under normal conditions will be an attempt to synthesise highly efficient vital to understanding its operation under photovoltaic devices. Given their efficacy in abnormal conditions. photosynthesis, porphyrin molecules offer immense potential in this regard.[1] However, there Here we analyse the behaviour of an initial model have been very few reports of artificial porphyrin for the insulin signalling pathway, and identify the devices which reproduce the constructive key nodes controlling the regulation of the glucose intermolecular energy or charge transfer transporter protein GLUT4 at the cell surface. It is processes so prevalent in photosynthetic systems. known that this model has limitations and the [2] ramifications of these are explored, with a view to modifying this to create a comprehensive, In this study a mixed dye system with a potentially validated model of insulin-stimulated metabolic high quantum yield for energy and charge transfer responses for fibroblasts, adipocytes and muscle has been created using two porphyrin cells. components; one a zinc porphyrin and the other a free base porphyrin (Figure 1). The mixed system As in the cases of coupled mitogen-activated shows superior solar cell performance when protein kinase and phosphoinositide 3-kinase compared to either of the individual (MAPK–PI3K) pathways related to cancers, we components,[3] a phenomenon which is make use of integrated and other sensitivity remarkable considering the similarity in the measures to rank the key nodes in the insulin absorption spectra of the two dyes. network. The sensitivity of membrane GLUT4 with respect to all parameters (rate constants and non-zero initial concentrations) is explored.

P21 Energy and Charge Transfer Interactions in a Mixed Porphyrin Co-sensitized TiO2 Electrode: A sub-ns Transient Absorption Fig. 1 Chemical structures of porphyrin dyes employed in this Spectroscopy Study study. The current study employs transient absorption M. J. Griffith,1 A. J. Mozer,1 P.Wagner,1 G. G. spectroscopy with 500 ps resolution to analyse Wallace,1 D. L. Officer,1 and R. Katoh 2,3 energy and charge transfer mechanisms by 1. ARC Centre of Excellence for Electromaterials Science and monitoring formation of the dye cations formed Intelligent Polymer Research Institute, University of Wollongong, Innovation Campus, Squires Way, North Wollongong, NSW, after excitation in the mixed dye system. Results 2500, Australia. indicate that the electron injection yield Emails: [email protected], [email protected], [email protected], (proportional to the dye cation concentration) is [email protected], [email protected] only amplified with respect to the individual dyes at 2. National Institute of Advanced Industrial Science and high dye surface coverages and small Technology, Tsukuba Central 5, Tsukuba, Ibaraki, 305-8565, intermolecular spacings (Fig 2a). This indicates Japan. Forster type energy transfer is responsible for the 3. Department of Chemical Biology and Applied Chemistry, College of Engineering, Nihon University, Tamura, Koriyama, amplified injection yield. Furthermore, the free Fukushima, 963-8642, Japan. base cation signal disappears on very fast time Email: [email protected] scales in the mixture (Fig 2b), indicative of a charge Abstract transfer mechanism which limits recombination. 115 Poster Presentations Sunday 4 December - Session 1

P22 ACE I/D genotypes and their impact on heart rate variability: a limited meta-analysis Brett Hambly6, Ethan Ng1, Yaxin Lu 2, Slade Matthews3, Herbert Jelinek4, Craig McLachlan5 1 Pathology, Univ of Sydney, NSW 2006, [email protected]. edu.au 2 Pathology, Univ of Sydney, NSW 2006, [email protected]. edu.au 3 Pharmacology, Univ of Sydney, NSW 2006, [email protected]. edu.au 4 School of Community Health, Charles Sturt Univ, NSW 2640, [email protected] 5 Rural Clinical School, Univ of NSW, NSW, 2650, reperfusion@ hotmail.com 6 Pathology, Univ of Sydney, NSW 2006, [email protected]. edu.au Abstract Heart rate variability (HRV) is a measure of Fig. 2 (a) Kinetics of dye cation creation in the mixed dye system fluctuations in response to different stressors and for different dye surface coverages. (b) Transient absorption environmental changes. High HRV indicates the spectra of the mixed dye system at various time delays after excitation ability to adapt to situations, while lower HRV Keywords implies dysfunction and therefore a less healthy Porphyrin, energy and charge transfer, sub-ns transient absorption individual. Genetic factors are capable of References substantial influence over HRV. A potential locus [1]. W.M. Campbell, A.K. Burrell, D.L. Officer, K.W Jolley; Coord. for this is the angiotensin converting enzyme Chem. Rev. 2004, 248, 1363. (ACE), where polymorphisms may have an effect [2]. A.J. Mozer, M.J. Griffith, G. Tsekouras, P. Wagner, G.G. on HRV. The ACE Insertion/Deletion (I/D) Wallace, S. Mori, K. Sunahara, M. Miyashita, J.C. Earles, K.C. Gordon, L. Du, R. Katoh, A. Furube, D.L. Officer; J. Am. Chem. genotypes are thought to influence HRV. The ACE Soc., 2009, 131, 15621. I/D polymorphism is the insertion of 287 bases into [3]. M.J. Griffith, A.J. Mozer, G. Tsekouras, Y. Dong, P. Wagner, K. Wagner, G.G. Wallace, S. Mori, D.L. Officer; App. Phys. Lett., intron 16 of the ACE gene. The D allele is 2011, 98, 163502. associated with higher levels of circulating ACE and also with increased cardiovascular risk in a number of studies of CVS disease states. Studies investigating an association between HRV and ACE I/D have been conducted in various normal and diseased patient groups. These have exhibited a lack of standardization in both measurement and analysis of HRV, resulting in apparently contradictory results. Consequently, there remains much controversy surrounding the ACE I/D polymorphism. We aimed to consolidate and analyse these data using a meta-analysis. We have reviewed published data to clarify some of the uncertainty regarding how ACE I/D polymorphisms affect HRV and autonomic activity. 116 Poster Presentations Sunday 4 December - Session 1

Secondly, this study has examined whether the Although the direct photoexcitation cross-sections relevant genetic cohort studies are guided by the are typically weak, upon the population of a σ* HRV task force recommendations. Our initial orbital aromatic moieties exhibit interesting analysis shows that the ACE I/D polymorphism photofragmentation dynamics that are often correlates with HRV. masked by optically bright π*π transitions. Insight into these σ* excited states is necessary for developing a thorough understanding of a P23 system’s electronic excited states and overall photochemical behaviour. We present an effective UV-Vis Action Spectroscopy of Room method for exploring such excited states and Temperature Protonated Aromatics compare our results to excited state calculations. In this poster the experimental setup will be 1 1 Christopher S. Hansen , Ben B. Kirk , explained in further detail and action spectra of 2 Richard A.J. O’hair , Stephen J. Blanksby1, Adam various protonated aromatics will be presented 1 J. Trevitt and discussed. 1 School of Chemistry, University of Wollongong, NSW 2522 Australia 2 School of Chemistry, University of Melbourne, VIC 3010 Australia Abstract We have developed an instrumental setup for investigating the UV-Vis photodissociation efficiency of ions bringing together a mid-band tunable OPO laser (220 nm – 2.5 μm) and a modified, commercial stretched linear quadrupole ion trap. Here we report preliminary photodissociation studies of various protonated aromatic compounds. Briefly, ions are generated using electrospray ionisation and focused into the linear ion trap P24 where the ion of interest is isolated. This trapped Stabilisation and Delivery of ion population is then irradiated with a single OPO laser pulse and scanned out of the trap for mass Medicinal Pigment Curcumin by spectrometric analysis. This allows us to examine g-Cyclodextrin Dimers multiple fragmentation channels and infer their 1 , Duc-Truc Pham1, Huy Tien relative photodissociation in a single experiment. Takaaki Harada Ngo1, Tiffany Harris2, Eleanor Need2, Grant Our preliminary studies have focused on Buchanan2 ,Mandy Leung1, Stephen F. Lincoln1, protonated aromatic compounds, a significant Tak W. Kee1 number of important compounds are aromatic or 1 School of Chemistry and Physics, The University of Adelaide, contain aromatic units. An example of a North Terrace Campus, Adelaide, SA, 5005, Australia, takaaki. [email protected] compound we have studied is the meta and para 2 Molecular Ageing Laboratory, School of Medicine, The isomers of aminophenol. Aminophenol exhibits University of Adelaide, Basil Hetzel Institute, The Queen many fragmentation channels, mainly amine Elizabeth Hospital, 28 Woodville Road, Woodville South, SA, hydrogen loss, alcohol hydrogen loss, ammonia 5011, Australia (NH3) loss and OH loss. This makes it a good Abstract model compound for studying larger molecules containing aromatic moieties with amine or alcohol Curcumin is a polyphenol extracted from turmeric functionalisations. which is known not only as a curry spice but also as herbal medicine in India and other Asian 117 Poster Presentations Sunday 4 December - Session 1

countries. This yellow molecule possesses variety energies. The ECPs selected for testing included of therapeutic effects such as anti-cancer, the 28 electron core Stuttgart Relativistic Small antioxidant and wound healing activities. However, Core (SRSC) with a valence shell configuration of the poor aqueous solubility and stability of 6s25d14f1, and the 47 electron core (4fn/Q11) and curcumin limits its availability in biologically relevant 48 electron core (4fn/Q10) MWB ECPs with environment. valence shell configurations of 5s25p66s25d1 and 5s25p66s2, respectively. It is, therefore, important to encapsulate curcumin with suitable delivery agents such as Our calculations show the 4fn/Q11 ECP performs g-cyclodextrin (g-CD). We have demonstrated that well with regard to providing similar ionisation this molecular self-assembly stabilises curcumin energies and cluster geometries to those moderately and it may potentially improve the calculated using the well established SRSC bioavailability of curcumin. In this poster, we ECP1,2. This result, in consideration with the present the stabilisation and molecular delivery of greatly reduced computational expense curcumin by diamide linked g-CD dimers, which associated with the 4fn/Q11 ECP compared to the consist of two g-CDs that are connected with SRSC ECP, makes the 4fn/Q11 ECP appropriate either a succinamide or urea linker. They stabilize for future calculations of our larger cluster systems. curcumin highly effectively by strong cooperative The 4fn/Q10 ECP shows a poor comparison of binding to form a 1:1 complex with curcumin under cluster geometries and ionisation energies to physiological conditions. The half-life of curcumin those calculated using the SRSC ECP, particularly is extended by 180-780 times. In addition, we in the case of the Cem bare metal clusters where demonstrate that curcumin delivered by both the Ce-Ce bond lengths were calculated to be in diamide linked g-CD dimers exhibits anti- excess of 4 Å. The 4fn/Q10 ECP is therefore not proliferative effect on a metastatic prostate cancer considered suitable for future calculations of cell line (PC-3). Therefore, the diamide linked g-CD CemOn clusters. The comparison of the Ce dimers have great potential for delivery of valence shell configurations for each of the ECPs curcumin in cancer therapy. suggests that the Ce 4f electron is not imperative in the formation of chemical bonds, whereas the single 5d electron is crucial to bonding. P25 This poster will present comparisons of cluster Effective Core Potential geometries and ionisation energies for structures Benchmarking for Cerium Oxide optimised with the SRSC, 4fn/Q11 and 4fn/Q10 ECPs. These results will be supported with a Clusters Using Density Functional comparison of vibrational frequencies calculated Theory for CeO and Ce2 dimers with published experimental results3 to show the effectiveness of 1 2 Robert A. Hardy , Birte Reichers and the ECPs to model Ce-Ce and Ce-O bonding. 3 Gregory F. Metha (1) Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1988, 90. 1 Department of Chemistry, The University of Adelaide, South (2) Wu, X.-N.; Ding, X.-L.; Bai, S.-M.; Xu, B.; He, S.-G.; Shi, Q. The Australia 5005, [email protected] Journal of Physical Chemistry C 2011, 115, 13329. 2 Department of Chemistry, Bielefeld University, 33615 Bielefeld, (3) Shen, X.; Fang, L.; Chen, X.; Lombardi, J. R. J. Chem. Phys. Germany, [email protected] 2000, 113. 3 Department of Chemistry, The University of Adelaide, South Australia 5005, [email protected] Abstract Benchmark Density Functional Theory calculations were performed on small cerium oxide clusters (CemOn, m=2,3; n=0,1,…,m) to determine an effective core potential (ECP) suitable for calculations of cluster geometries and ionisation 118 Poster Presentations Sunday 4 December - Session 1

transfer is proportional to the distance between P26 the probes. Probing the Integral Membrane FRET is especially useful for investigation of the Form of Clic1 Using Fluorescence CLIC structure as both the soluble form and the integral membrane form can be probed Resonance Energy Transfer simultaneously under physiological conditions. In Joanna E Hare1, Sophia C Goodchild2, this study, FRET was used to provide the first Louise J Brown3 structural evidence that CLIC1 interacts with the 1 Department of Chemistry and Biomolecular Science, Macquarie bilayer. Two sets of probe pairs were used so that University, Sydney, New South Wales, 2109, joanna.hare@ a range of distances could be obtained. FRET was students.mq.edu.au measured from CLIC1 to a probe attached to the 2 Department of Chemistry and Biomolecular Science, Macquarie head group of lipids incorporated into liposomes. University, Sydney, New South Wales, 2109, sophia.goodchild@ mq.edu.au A strong FRET signal was detected between 3 Department of Chemistry and Biomolecular Science, Macquarie CLIC1 and the bilayer. Environmental parameters University, Sydney, New South Wales, 2109, louise.brown@mq. shown to affect channel activity, including pH and edu.au redox, are now under investigation using the Abstract established FRET assay to understand whether they also promote membrane insertion of CLIC1. Chloride Intracellular Channel proteins (CLICs) are Murzin, A., ‘Metamorphic Proteins’, Science, 2008. 320, p. controversial because they can adopt two 1725-1726 drastically different, yet stable conformations. CLICs are expressed either as soluble, globular proteins or integral membrane proteins. Electrophysiological studies have shown that the P27 integral membrane form of the CLIC can function Single Molecule Widefield as an ion channel. The controversy is raised as the Fluorescence Studies of Conjugated classic protein structure paradigm poses that the unique amino acid sequence gives a protein a Polymers single well defined three dimensional structure. Emma N. Hooley1, Toby D. M. Bell2, Kenneth However, it is becoming increasingly apparent that P. Ghiggino3 some proteins can adopt more than one stable 1 School of Chemistry, University of Melbourne, Victoria 3010, conformation. These proteins are referred to as [email protected] ‘metamorphic’ proteins (Murzin, 2008). 2 School of Chemistry, Monash University, Victoria, 3800, toby. [email protected] Crystal structures have been solved for the soluble 3 School of Chemistry, University of Melbourne, Victoria 3010, form of several members of the CLIC family but [email protected] attempts to solve the integral membrane form Abstract using traditional methods, such as NMR and crystallography, have been largely unsuccessful. Conjugated polymers are finding increasing Fluorescence Resonance Energy Transfer (FRET) application as materials for organic light emitting was therefore used to probe the transition of diodes, photovoltaic devices and lasers. However, CLIC1 as it interacts with the membrane bilayer. polymers are inherently heterogeneous (e.g. FRET is a spectroscopic technique that is used to molecular weight distribution, conformation) and measure distances and changes in distances that understanding the light induced processes in may occur in a dynamic macromolecule. Two these materials remains a challenge. chemical probes are attached to the Single molecule fluorescence spectroscopy (SMS) macromolecule(s) of interest. If the two probes are allows isolated polymer chains to be studied, in close proximity and the fluorescence emission removing the averaging inherent to bulk of the donor overlaps with the absorption profile of fluorescence measurements. Intrachain relaxation the acceptor, then energy can be transferred via a processes otherwise obscured can be identified dipole-to-dipole interaction. The amount of energy 119 Poster Presentations Sunday 4 December - Session 1

and characterised. SMS has been previously applied to investigate the photophysics of P28 conjugated polymers and has yielded information on triplet state dynamics, photo-oxidation and Potential role of forbidden disulfide charge-transfer mechanisms. motifs in Zn fingers. Widefield fluorescence microscopy is emerging as Hulugalle D V K 1,3, Haworth N L 2, Ballouz S a powerful single molecule spectroscopy 1,4, Jason Y. Liu 2, Fan S W 1,3, Wouters M A 2,3 technique, as it allows a wide area to be 1 Structural and Computational Biology Program, Victor Chang illuminated and the behaviour of the molecules to Cardiac Research Institute, Sydney, Australia. be observed in real time. In addition, defocused 2 School of Life and Environmental Sciences, Deakin University, Geelong, Australia widefield images can provide information on the 3 School of Medical Sciences, University of New South Wales, properties and dynamics of the emission transition Sydney, Australia dipole, thus allowing an insight into the molecular 4 School of Computer Science & Engineering, University of New orientation and diffusion properties of the polymer South Wales, Sydney, Australia chromophores. Abstract Expulsion of Zn2+ from proteins following oxidation of ligating Cysteine residues is an emerging area of the oxidative stress response. During a recent data mining survey of protein structures with pairs of Figure 1: a) Alt-co-MEH-PPV; b) F8BT thiols in both reduced and oxidized (disulfide bonded) states, we found two structural motifs Derivatives of phenylene vinylene (PPV), especially repeatedly associated with Zn2+ binding (1). 2-methoxy-5-(2’-ethyl-hexaloxy)-1,4-phenylene Forbidden disulfides are a canonical set of vinylene (MEH-PPV) have been widely studied. We disulfides with abnormal stereochemistry have synthesised and investigated an alternating associated with redox-activity. Here we show co-polymer of PPV and MEH-PPV, (alt-co-MEH- through systematic analysis of Zinc finger PPV) (Figure 1 a) and poly(9,9’-dioctylfluorene- structures and sequences, that one of these cobenzothiadiazole) (F8BT) (Figure 1 b) and motifs is extremely prevalent in Zinc fingers. We applied SMS and defocused widefield techniques show that in around 50% of Zinc finger structures to investigate the effects of structure on the two of the Zn2+-ligating thiols are embedded in a photophysical processes occurring in single secondary structure similar to an anti-parallel chains. β-diagonal disulfide-like motif (aBDD), located on Single chains of alt-co-MEH-PPV and F8BT exhibit the β-hairpin structure known as a Zinc knuckle. fluorescence blinking on both short (sub- Formation of a disulfide by thiols of this motif has millisecond) and long (seconds) time scales and recently been characterized in the molecular these results are interpreted in terms of chaperone Hsp33 and also demonstrated in contributions by triplet state excursions, and several other transcription factors (2). Although charge and energy transport processes. Widefield other forbidden disulfide motifs are occasionally fluorescence microscopy has provided additional present in Zinc fingers, none are as ubiquitous as information on the nature and dynamics of the this aBDD-like motif. We show that the presence emitting chromophores present in individual of this motif and its position in the structure is polymer chains. Although the polymers consist of characteristic of different types of Zinc fingers, a distribution of absorbing chromophores, in most suggesting a functional relationship. As Zinc cases they behave as single fluorophore emitters. fingers comprise more than 17% of the human genome, this motif is likely important in Zn2+ signalling. 1. Fan SW, George RA, Haworth NL, Feng LL, Liu JY, Wouters MA. Conformational changes in redox pairs of protein structures. Prot Sci 18: 1745-1765, 2009. 120 Poster Presentations Sunday 4 December - Session 1

2. Ilbert M, Horst J, Ahrens S, Winter J, Graf PCF, Lilie H, Jakob U. From plant tissue culture, L. Cinerea shoot tips are The redox-switch domain of Hsp33 functions as dual stress sensor. Nat Struct Mol Biol 14: 556-563, 2007. isolated, precultured, partial dehydrated then cryoprotected. This process aims to avoid intracellular ice formation that would otherwise disrupt the cell membranes integrity, leading to P29 cellular death [2]. Dehydration and cryoprotection Cryopreservation – The Beginning of are both critical steps; too much desiccation results in over-exposure of the isolated shoot tips a DSC (Differential Scanning to cryoprotective agents, this too can be Calorimetric) Understanding. detrimental. Plant tissues can be successfully cryogenically stored when intracellular water is 1 2, 3 Taavi Hunt , Anja Kaczmarczyk , Bryn transformed into a vitrified glass during fast 2, 3, 3, 4 3, 4 Funnekotter Shane Turner , Eric Bunn , cooling. [3] Gary Bryant1, Ricardo L. Mancera2 1 Applied Physics, School of Applied Sciences, RMIT University, Differential Scanning Calorimetry (DSC) measures Melbourne, VIC, Australia. the energy released during a phase transition, i.e. 2 Curtin Health Innovation Research Institute, Western Australian the formation of ice. DSC was performed on L. Biomedical Research Institute, Curtin University, Perth WA, Australia. Cinerea shoot tips to determine whether ice 3 Botanic Gardens and Parks Authority, Fraser Avenue, West formation takes place during LN cooling. DSC Perth WA , Australia. results revealed zero or very little ice formation in 4 School of Plant Biology, Faculty of Natural and Agricultural shoot tips treated with plant vitrification solution 2 Sciences, University of Western Australia, Crawley WA, Australia. (PVS2) for 30 min, indicating that L. cinerea shoot tips are adequately cryoprotected with current Abstract protocols. Therefore unsuccessful re-growth of A collaborative project between: RMIT University, shoot tips after cryopreservation cannot be Curtin University, Botanical Gardens and Parks explained by intracellular ice formation. Further Authority (WA) and Alcoa Australia. The major goal research on membrane components and oxidative of this collaboration is to understand the major stress analysis during cryopreservation will help to factors that determine the ability of various develop a successful protocol for this endemic recalcitrant plant species to survive cryogenic species. storage, with particular relevance to post mining [1] Kaczmarczyk A., (2008), CryoLetters 29(2), 145-156. restoration of bauxite mining activities in South [2] Wolfe J., Bryant G., (1999), Cryobiology 39, 103-129. [3] Turner S., Touchell D., (2001), CryoLetters 22(3), 163-174. Western Australia. The Western Australian endemic species Loxocarya Cinerea is a key understory component of the Jarrah Forests of South-West Western Australia, and hence is very P30 important in post-mining restoration. However it rarely produces seeds and cannot be propagated A DNA-Based Assay for Chemical conventionally, therefore is produced via tissue Toxicity in Wastewater and Drinking culture. Water Cryopreservation refers to the storage of living Vangelis George Kanellis1, Amy biological organisms at ultra low temperatures, Foreman1, Leo Phillips1, Cris dos Remedios1, David (Liquid Nitrogen, -196 °C), in such a way that they Hibbert2, John Chapman3, Moreno Julli3, Ronald can be revived and restored to their original living Patra3 state. This can be used as a long-term 1 Anatomy and Histology, The University of Sydney, Sydney, conservation method and has been mainly applied Anderson Stuart Building (F13), Sydney University, NSW, 2006, to agricultural plants requiring specific genotype Australia, [email protected] conservation [1], but this approach can also be 2 School Chemistry , University of New South Wales, Sydney, applied to endangered or recalcitrant plant Dalton Building, University of New South Wales, Kensington, 2052, [email protected] species. 3 New South Wales Government, 121 Poster Presentations Sunday 4 December - Session 1

Abstract Observed toxicities for binary combinations of metals ions using HAZ-1 DNA-dye. Open boxes We describe a monitoring system employing DNA indicate metals that have additive toxicities (44%). as a biosensor of toxic chemicals. Metal ions and Boxes with vertical bars represent metals that, other toxicants bind to DNA causing structural when combined, are less toxic than their separate changes that are detected by a fluorescent additive effects; i.e., their effects are antagonistic reporter dye. Statistical analyses of test data using (35%). Lightly shaded boxes represent metals with 48 wastewater samples indicate that the DNA-dye observed toxicities that are 50% greater than their assay compares favourably with C. dubia and separate additive effects, that is, synergistic (21%). Microtox® bioassays as used by the Department The more darkly shaded boxes indicate metal of the Environment Climate Change and Water combinations for which the observed toxicities are (DECCW). The DNA-dye system is simple, more than twice the toxicity predicted from their operates within a sample pH range of 4-10, is separate (independent) effects, that is, very minute-long, has a 12-month use-by date, and synergistic (9%). appears well suited as a field screening assay for wastewater and drinking water. We found there is a good correlation between the sample toxicity and the heavy metal ion content as determined by P31 mass spectrometry (ICP-MS or ICP-OES). However, it was also clear that some samples Experimental and Computational were toxic despite the absence of heavy metals. Studies on Gas Phase Bimetallic This suggests the DNA-dye system must have Holmium-Rhodium Clusters sensed toxic organic compounds contained within the samples. One of the main differences between Aidan M. Karayilan1, Gregory F. Metha1 bioassays and mass spectroscopy is the former’s 1 University of Adelaide, North Terrace Campus Adelaide, SA, synergistic or antagonistic toxic behaviours to 5005, [email protected] 2 University of Adelaide, North Terrace Campus Adelaide, SA, mixtures of metal ions in aqueous solutions. 5005, [email protected] Because environmental water samples rarely contain only one types of metal ion, we examined Abstract pairwise combinations of 16 metal ions (results The adiabatic ionisation energies of six metal oxide shown below). Similar to other studies, we also cluster series (Ho2Rh3On (n = 1,2), Ho3On (n = noticed that some binary combinations of heavy 1,2), Ho3RhOn (n = 0-4), Ho3Rh2On (n = 1-3), metal ions were more toxic than other binary Ho4On (n = 1-6) and Ho4RhOn (n=1-3)) have been combinations. Two sources of genomic DNA were determined via photoionization efficiency investigated. One seems to be more suited to spectroscopy. Computational studies were testing the toxicity of wastewater, whilst the other performed on three of the six metal oxide series more sensitive DNA-dye was more suitable for (Ho3On (n = 1,2), Ho3RhOn (n = 0-4), Ho4On (n = testing drinking water. Finally, we demonstrate 1-6)) utilising DFT at the B3P86/SDD level of theory using high resolution NMR that Hg binding causes to determine theoretical ionisation energies to a shift in the NMR spectrum consistent with it compare with experimental data. The binding to the aromatic base pairs of the genomic computational data was found to be complicated, DNA. We conclude the DNA-dye test is a with many low lying isomers for each oxygen surrogate bioassay suitable for screening chemical containing cluster found to have ionisation toxicity, particularly for toxic metal ions. transitions correlating satisfactorily with experiment. The incorporation of rhodium into the holmium dominated oxide clusters was found to induce a large charge separation, with the rhodium atom attaining a δ- charge. The δ- charge on the rhodium atom was found to decrease linearly with oxidation level of the cluster. 122 Poster Presentations Sunday 4 December - Session 1

present results of neutron membrane diffraction measurements designed to study the interaction of P32 glucose with partially dehydrated DOPC bilayers. Concentration profiles of the sugars across the Neutron membrane diffraction unit cell are extracted, and the resulting measurements of dehydrated DOPC information on the interaction and location of the bilayers with introduced sugars sugars is discussed in terms of mechanisms of membrane protection. Ben Kent1, Gary Bryant2, Taavi Hunt2 and 1. H. D. Andersen, C. Wang, L. Arleth, G. H. Peters and P. Westh, Christopher J. Garvey1 Proceedings of the National Academy of Sciences, 2011, 108, 1874-1878. 1 Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia 2. L. M. Crowe, Comparative Biochemistry and Physiology - Part A: Molecular & Integrative Physiology, 2002, 131, 505-513. 2 Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Australia 3. J. Wolfe and G. Bryant, Cryobiology, 1999, 39, 103-129. Abstract Sugars play a key role in the prevention of damage P33 to natural cell membranes during desiccation or slow freezing. Their accumulation is a known •NO ejection from R• + •NO2. Does natural defence against destabilisation of lipid •NO2 add through N or O? bilayer membranes during low water availability. Dehydration causes the distance between bilayers Benjamin B. Kirk1, Adam J. Trevitt1, Stephen to be reduced, resulting in the onset of the J. Blanksby1 hydration force, which induces a compressive 1 School of Chemistry, University of Wollongong, NSW, 2522 stress in the plane of the membrane, reducing the Abstract area per lipid headgroup and causing phase transitions to occur. While sugars are known to Nitrogen dioxide (•NO2) is a free radical delay or prevent these transitions occurring, the tropospheric pollutant which contributes to the mechanisms of membrane stabilisation by sugars brown colouration characteristic of photochemical are still under debate1. Central to this debate is smog. •NO2 undergoes a variety of reactions in whether the observed effects are attributable to the troposphere including radical-radical insertion of sugars between lipid headgroups combination with alkyl and alkoxyl radicals [1]. preventing reduction in the area per lipid during Recently, •NO2 was used as a radical trap to compressive stress2, or whether non-specific probe carbon-centred radical intermediates effects of sugars – volumetric and osmotic, present during radical directed dissociation of combine to prevent close approach of membranes peptides in the gas phase [2]. Collision induced during dehydration, thereby delaying the onset of dissociation (CID) of these reaction products in a hydration forces3. mass spectrometer resulted in ejection of •NO suggesting that •NO2 may have added through an Membrane diffraction is an established technique oxygen. The ground state (2A1) of •NO2 formally for the study of the structure of lipid bilayers and places the unpaired electron on the nitrogen, thus, interaction with different molecules. Here we in order to add through oxygen, •NO2 must be report on the use of the technique to study the excited to its first excited state (2B2) where the interaction of a bilayer with a small solute unpaired electron resides on oxygen. This molecule, glucose. Scattering density profiles excitation requires considerable energy at 27.8 obtained provide structural information across the kcal mol-1 [3], suggesting that addition of •NO2 bilayers and information on the location of should not occur through nitrogen under ambient introduced solutes. Due to the differences in conditions. mechanisms between the competing membrane preservation theories, the concentration profile of sugars across the unit cell of the bilayer membrane should differ according to the dominant effect. We 123 Poster Presentations Sunday 4 December - Session 1

P34 Non-Markovian Memory from Time-Local Stochastic Trajectories Werner Koch1, Frank Grossmann1 1 Research School of Chemistry, ANU, Canberra, ACT, 0200, In this study we attempted to distinguish between Australia charge-tagged nitrobenzene and 2 Institut für Theoretische Physik, TU Dresden, 01062 Dresden, nitrosoxybenzene analogues using CID. These Germany experiments were undertaken using an ion-trap Abstract mass spectrometer modified to allow a fixed flow of a neutral reagent (such as O2, •NO or •NO2) to Markovian approximations for open quantum be seeded into the helium buffer gas of the mass systems have seen an impressive range of spectrometer. N,N,N-trimethylammonium applications for describing the dynamics of charge-tagged analogues of nitrobenzene (A) molecules under the disturbing influence of an generated by addition of •NO2 to a phenyl radical environment. While in some special cases a (C6H5• + •NO2 → C6H5NO2) and Markovian treatment is exact, it remains an nitrosoxybenzene (B) generated by addition of approximation for most others. In cases where the •NO to a phenoxyl radical (C6H5O• + •NO → strict ranges of applicability of a certain C6H5ONO), were subjected to CID and a approximation are transgressed, this does not comparison made to the CID spectrum of necessarily void the results obtained from such a authentic N,N,N-trimethyl-4-nitrobenzaminium scheme. A comparison of such approximate cation (C). CID of A and C resulted in a major ion results with the full non-Markovian treatment can due to neutral loss of •CH3 (Figure 1a). In contrast, identify the true limits for the (usually less arduous) the major product generated during CID of B Markovian method and highlight the details of how occurred due to loss of •NO (Figure 1b). These it fails. We present such an investigation for results suggest that •NO2 adds to phenyl radicals trajectory based implementations of the non- via nitrogen and that loss of •NO observed during Markovian Stochastic Liouville-von-Neumann CID of •NO2 adducts most likely occurs due to method [1] and a finite difference implementation isomerisation at the nitro substituent prior to of the Markovian Caldeira-Leggett master ejection of •NO. equation [2]. [1] Atkinson, R.; Arey, J.; Chem. Rev., 2003, 103, 4605-4638 [1] J. T. Stockburger, H. Grabert, Chem. Phys. 268 (2001) 249-256. [2] Barlow, C.K.; Wright, A.; Easton, C.J.; O’Hair, R.A.J.; Org. [2] F. Grossmann, W. Koch, J. Chem. Phys. 130 (3) (2009) 034105. Biomol. Chem., 2011, 9, 3733–3745 [3] Weaver, A.; Metz, R.B.; Bradforth, S.E.; Neumark, D.M.; J. Chem. Phys., 1989, 90, 2070–2071 P35 Quantum Effects in H2-Li+-Benzene: A Model For Hydrogen Storage Materials Stephen J. Kolmann1, Meredith J. T. Jordan2 1 School of Chemistry, The University of Sydney, NSW, 2006. email: [email protected] 2 School of Chemistry, The University of Sydney, NSW, 2006. email: [email protected]

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Abstract The interaction of H2 with a Li+-benzene P36 complex—a model for Li-doped MOF-5 and Anion photoelectron spectra of the Li-doped carbon based materials—is halide-(N2)n and -(N2O)n clusters characterised using Quantum Diffusion Monte Carlo (QDMC) and Path Integral Monte Carlo Kim M. Lapere1, Allan J. McKinley1 & Duncan (PIMC) calculations on reduced- and full- A. Wild1 dimensional modified Shepard interpolated 1 Chemistry, University of Western Australia, M313 35 Stirling potential energy surfaces, constructed using DFT. Hwy Crawley, WA 6009, [email protected] The importance of quantum effects and Abstract anharmonicity on the adsorption of H2 is quantified by comparing these QDMC and PIMC We present recent work focusing on the anion calculations to thermodynamic quantities obtained photoelectron spectra and ab initio calculations of from a harmonic oscillator normal mode analysis. the X-···(N2)n and X-···(N2O)n clusters (X = Cl, Br and I). Spectra of these species are recorded QDMC calculations suggest that the H2 ground using our newly-constructed Time-Of-Flight mass state nuclear wavefunction is completely spectrometer coupled to a PhotoElectron delocalised above the Li+-benzene complex, and Spectrometer (TOF-PES)[1]. the PIMC calculations allow us to examine the mobility of H2 with changing temperature. These We explore the radical X•···(N2)n and X•···(N2O)n calculations together suggest simplifications that clusters via photodetachment of an electron from can be used to model larger hydrogen storage the anion complexes. The work samples the systems. reaction potential energy surface for the dimer complex, and follows the solvation upon increased Recent modifications to the modified Shepard cluster size. interpolation scheme of Collins and co-workers1 to interpolate systems of the size presented here will Fundamental data such as the electron affinities also be discussed. (EA) and cluster stabilisation energies (Estab) of the clusters are derived from experimental spectra and compared with ab initio calculations for the anion and neutral radical monomer species employing MP2 and CCSD(T) methodologies. We present geometries, vibrational frequencies and energies for the Cl•···N2 and Br•···N2 clusters. References: Lapere, K. M.; LaMacchia, R. J.; Quak, L. H.; McKinley, A. J.; Wild, D. A. Chemical Physics Letters 2011, 504, 13-19.

P37 Figure 1. The H2-Li+-benzene minimum energy structure, optimised at the M05-2X/6-311+G(2df,p) level of theory. The Li+ ion is sandwiched between the benzene ring and the H2 molecule. Transient Absorption Spectroscopy The Li+ to H2 centre-of-mass distance is indicated. of Curcumin-Copper Complex 1 M. A. Collins, Theor. Chem. Acc. 108, 313 (2002). Hei Man Mandy Leung,1 , Dr Tak W. Kee2 1 School of Chemistry and Physics, University of Adelaide, Adelaide, South Australia, 5005, Australia, [email protected] 2 School of Chemistry and Physics, University of Adelaide, Adelaide, South Australia, 5005, Australia, tak.kee@adelaide. edu.au 125 Poster Presentations Sunday 4 December - Session 1

Abstract environments, with particular interest in the property of PEG expansion driven by Curcumin is the yellow pigment from turmeric intermolecular hydrogen bonding with both the which exhibits anti-cancer and anti-amyloid substrate and other PEG chains. properties. Our initial research demonstrates that increasing Studies have suggested that the anticancer and the grafting density results in interactions between anti-amyloid action of curcumin can be related to the grafted polymer segments. This in turn leads its interaction with copper ions because there is an different configurations being adopted by the PEG elevated concentration of copper ions in tumours chains, where they transition from a flat and amyloid aggregates. In this work, ultrafast configuration to a mushroom like configuration transient absorption spectroscopy is used to study (see figure below), which in turn leads to an the excited state of curcumin and curcumin- increased response displayed by the surfaces. copper complex to elucidate the interactions between curcumin and copper. Our results show that the excited state lifetime of curcumin has shortened when it is complexed in both the SDS micellar solution and methanol. T his result suggests that ligand-metal charge transfer (LMCT) as a pathway for excited state relaxation. Typical MD configurations adopted by the PEG

chains; at lower grafting densities (flat), and higher P38 grafting densities (mushroom). (1) Yarovsky, I.; Evans, E.; Polymer 2002, 43, 963 Optimising the responsive behaviour (2) Yiapanis, G.; Evans, E.; Henry, D. J.; Yarovsky, I. J Phys Chem C 2010, 114, 478. of polymer surfaces using Molecular (3) Yiapanis, G.; Henry, D. J.; Evans, E.; Yarovsky, I. J Phys Chem Dynamics C 2008, 112, 18141. (4) Yiapanis, G.; Henry, D. J.; Evans, E.; Yarovsky, I. In 1 1 Nanotechnology in Australia: Showcase of Early Career Kamron Ley , George Yiapanis , Irene Research in Australia; Kane, D. M., Micolich, A. P., Rabeau, J. Yarovsky 1, Evan Evans 2 R., Eds.; Pan Stanford Publishing: 2011. 1 Applied Sciences, RMIT University, GPO BOX 2476V, Victoria, 3001, Australia 2 BlueScope Steel Research, Port Kembla, NSW, Australia P39 Abstract Laser Spectroscopic Studies of Recent advancements made in polymer modification have lead to a large demand for Conformation in Neurotransmitters responsive surfaces, particularly in the paint- Isabella Antony Lobo1, David Wilson2, coatings industry. This is because responsive Evan Bieske3, Evan G Robertson4 systems have the potential to shed dirt by 1 Department of Chemistry, La Trobe University, Bundoora, reversibly switching between hydrophobic and Victoria, 3086, [email protected] hydrophilic states with changing humidity. 2 Department of Chemistry, La Trobe University, Bundoora, Victoria, 3086, [email protected] In this study, we looked at utilising responsive 3 School of Chemistry, University of Melbourne, Victoria, 3010, hydrophilic polymer brushes in the form of [email protected] polyethylene glycol (PEG) oligomers grafted on an 4 Department of Chemistry, La Trobe University, Bundoora, organic polyester based substrate1-4, with varying Victoria, 3086, [email protected] levels of surface hydroxylation. By employing Abstract force-field based molecular mechanics and dynamics we were able to gain insight into the responsive behaviour of these PEG modified substrates under a variety of conditions and 126 Poster Presentations Sunday 4 December - Session 1

Neurotransmitters are special class of biological Notes compounds controlling physical and mental well-being. Probing the preferred conformational ...... structures of these biomolecules paves the way for ...... the development of drugs. The conformers of amino-p-phenethylamine (APEA) were studied in a ...... jet-cooled environment by Resonance Enhanced ...... Two Photon Ionisation (R2PI) and IR-UV ion depletion techniques. In this way conformer- ...... specific IR spectra were measured for four distinct ...... conformers of APEA. The experimental studies are ...... complimented by ab initio calculations conducted at various levels of theory includingg MP2/6- ...... 311G+(d,p) and B3LYP/6-311G+(d,p). Comparison ...... of experimental and computed spectra allows the two most populated conformers to be ...... unambiguously identified as those having a ...... gauche arrangement of the side chain which facilitates an NH… type hydrogen bond. The other ...... two observed conformers are assigned to ...... structures with an anti side chain. The fifth gauche conformer, predicted to be least stable, is not ...... observed. The above findings are in clear contrast ...... to a recent study on APEA, relying mainly on ionisation energies as well as computational ...... methods, that identified an anti conformer as ...... being the most stable and heavily populated one...... Tranylcypromine (Parnate) is another subject for ...... these studies. It is a drug of the substituted phenethylamine and amphetamine classes and ...... used in the treatment of mood and anxiety ...... disorders. Results for this compound will also be presented...... 127 Poster Presentations Monday 5 December - Session 2

an area of 90x90 nm was analyzed. Within this P40 area spectra were recorded on a square grid with a spacing of 10 nm. Single Cell Membrane Analysis by TERS is Reaching Nanometer Scale Based on hyperspectral unmixing algorithm (N-FINDR), a band assignment of the spectrum of Christian Löbbe1, Marc Richter2, Heiko each endmember was done. As expected, all the Haschke2, Martin Hedegaard3, Tanja Deckert- TERS bands can be attributed to proteins or lipids, Gaudig4, Peter Lampen5, Volker Deckert4,6 the known components of the cell membrane. 1 Scitech P/L, 4/72-74 Chifley Dr, Preston 3072, Australia Correlating the band assignment and the N-FINDR 2 JPK Instruments AG, Bouchestr. 12, 12435 Berlin, Germany results . a label-free localization of membrane 3 Technical Faculty University of Southern Denmark, Institute of components could be achieved. We demonstrate Sensors, Signals and Electrotechnics (SENSE), Campusvej 55, that the combination of high lateral resolution and 5230 Odense M, Denmark specificity of TERS potentially allows a direct 4 Institute of Photonic Technology (IPHT), Albert-Einstein-Straße 9, 07745 Jena, Germany differentiation of membrane protein and lipid 5 Leibnitz-Institut für Analytische Wissenschaften – ISAS e.V., regions3. Bunsen-Kirchhoff-Str. 11, Dortmund 44139, Germany 6 Friedrich-Schiller-Universität Jena, Institute of Physical References Chemistry, Helmholzweg 4, 07743 Jena, Germany [1] J.Kneipp, H. Kneipp, K. Kneipp, Chem. Soc. Rev. 27 (2008), 1052–1060. Abstract [2]E. Bailo, V. Deckert, Chem. Soc. Rev. 37 (2008), 921-930. [3]M. Richter et al, Small 7 (2011), 209-214. It is known that cell surface glycoproteins are acting as cell specific identifiers for cell-cell interactions. Those macromolecules are often important integral membrane proteins, where they P41 play a role as a receptor for active ingredients and second messengers. Reinvestigating the 308 nm Photodissociation Dynamics of A common method to identify membrane proteins is antibody labeling. Depending on the nature of Acetaldehyde: A Velocity Map the markers it is possible to use fluorescence or Imaging Study Examining Two Raman spectroscopy as an analytical method. Distinct Pathways Producing CO + Especially silver and gold-labeled antibodies CH4 turned out to be very interesting as they can be used to increase the sensitivity of Raman labels via Alan T. Maccarone1, Mitchell S. Quinn2, a plasmon enhancement1. However, the lateral Gabi de Wit3, Scott A. Reid4, B. Klaas Nauta5, resolution capability with respect to the location of Scott H. Kable6 specific protein arrangements of this method is 1 School of Chemistry, University of Sydney, New South Wales limited. Another disadvantage of labeling with 2006, [email protected] antibodies is the selectivity of the marker. Different 2 School of Chemistry, University of Sydney, New South Wales 2006, [email protected] and specific markers must be chosen for each 3 School of Chemistry, University of Sydney, New South Wales protein of interest. 2006, [email protected] To provide spectroscopic information with high 4 Department of Chemistry, Marquette University, Milwaukee, WI, USA, [email protected] spatial resolution tip-enhanced Raman scattering 5 School of Chemistry, University of Sydney, New South Wales (TERS) is the technique of choice2. The 2006, [email protected] combination of an atomic force microscope (AFM) 6 School of Chemistry, University of Sydney, New South Wales with a Raman microscope provides information on 2006, [email protected] the topography and the molecular structure of a Abstract sample with high sensitivity. Since the discovery of the non-classical roaming We present results of TERS mapping mechanism to form carbon monoxide and measurements on colon cancer cells. In particular, 128 Poster Presentations Monday 5 December - Session 2

molecular hydrogen in the photodissociation of formaldehyde [1], similar pathways have been P42 discovered and postulated to exist in other systems [2,3]. Notably acetaldehyde (CH3CHO) Understanding the immune has received much attention, with several studies interactions of an unstructured examining the dynamics and energy dependence protein antigen: the malaria surface of the channels producing methane (CH4) and protein MSP2 carbon monoxide (CO) [4,5,6]. Despite many thorough investigations, there are still Christopher A. MacRaild1, Marie Ø. discrepancies in the branching ratio of the roaming Pedersen1, Christopher G. Adda2, Robin F. Anders2 to transition state pathway. and Raymond S. Norton1 1 Department of Medicinal Chemistry and Drug Action, Monash In an experimental study, Velocity Map Images of University, Melbourne, Australia. CO(v=0,J) photofragments from the 308 nm 2 Department of Biochemistry, La Trobe University, Melbourne, photodissociation of acetaldehyde were BASEX Australia transformed to obtain CO speed distributions. The Abstract distributions for J between 10 and 30 are clearly bimodal and are well fit by two characteristic Merozoite surface protein 2 (MSP2) is one of the temperatures. This bimodality reaffirms the most abundant proteins on the surface of the presence of two dynamically different mechanisms merozoite stage of Plasmodium falciparum, and is to form CO + CH4, first proposed by Houston and a clinically validated candidate for inclusion in a Kable using LIF and Doppler analysis [2]: one malaria vaccine1. MSP2 is a GPI-anchored protein produces CO with relatively little speed and consisting of conserved N- and C-terminal regions angular momentum, while the second makes fast and a variable central region of low sequence CO in high angular momentum states. When CH4 complexity. Like many malaria antigens, MSP2 is internal energy distributions are calculated directly intrinsically unstructured, with few regions of from the total kinetic energy distributions through limited conformational restriction in solution2. The conservation of energy, the result is in good central variable region appears to dominate natural agreement with the FT-IR results of Heazlewood and protective immune responses; the mechanism et. al. [5]. The branching ratio between the two by which the conserved regions apparently evade different pathways is seen to heavily favor the immune surveillance is unclear. More generally, the mechanism which produces slow CO partnered structural basis and functional significance of with highly internally excited CH4 fragments. immune interactions with unstructured proteins is poorly understood. We address these questions Theoretical work to describe these two different by characterising the conformational behavior of mechanisms via direct dynamics calculations has MSP2 under a range of solution conditions, and by recently uncovered a few caveats. Experiments to probing the interactions of a panel of monoclonal examine the competition between the two antibodies against recombinant MSP2 in solution pathways as a function of available energy could and native MSP2 on the merozoite surface. These help towards a more complete evaluation of the antibodies recognise recombinant MSP2 but dynamics in acetaldehyde photodissociation. possess variable abilities to recognise MSP2 on References: the merozoite surface, consistent with patterns of [1] D. Townsend, S.A. Lahankar, S.K. Lee, S.D. Chambreau, A.G. Suits, X. Zhang, J. Rheinecker, L.B. Harding, J.M. Bowman, natural human immune responses. Understanding Science, 306, 1158 (2004). the conformational basis of these cryptic epitopes [2] P.L. Houston, S.H. Kable, PNAS, 103, 16079 (2006). may aid the design of more effective vaccines [3] V. Goncharov, N. Herath, A.G. Suits, J. Phys. Chem. A, 112, based on MSP2. 9423 (2008). 1. Genton, B., Betuela, I., Felger, I., Al-Yaman, F., Anders, R. F., [4] B.F. Gherman, R.A. Friesner, T. Wong, Z. Min, R. Bersohn, J. Saul, A. et al. (2002). J. Infect. Dis. 185: 820–827. Chem. Phys., 114, 6128 (2001). 2. Zhang, X., Perugini, M. A., Yao, S., Adda, C. G., Murphy, V. J., [5] B.R. Heazlewood, M.J.T. Jordan, S.H. Kable, T.M. Selby, D.L. Low, A., Anders, R. F. and Norton, R. S. (2008). J. Mol. Biol. Osborn, B.C. Shepler, B.J. Braams, J.M. Bowman, PNAS, 105, 379: 105-121. 12719 (2008). [6] L.B. Harding, Y. Georgievskii, S.J. Klippenstein, J. Phys. Chem. A, 114, 765 (2010). 129 Poster Presentations Monday 5 December - Session 2

P43 Computational investigation of binding of kappa conotoxin to voltage-gated potassium channels S. Mahdavi 1 and S. Kuyucak1 1-School of Physics, University of Sydney, NSW2006, Australia Abstract PVIIA is a member of the kappa conotoxin family that inhibits the drosophila Shaker potassium channel (Shaker). While Shaker is sensitive to this Figure1: Side view of two monomers of Shaker and PVIIA (in pink) toxin, the rat Kv1.1 channel is resistant to it. Here, in Shaker-PVIIA complex . R2, K7 and N24 residues in toxin are we study the interactions of PVIIA with the Shaker explicitly shown. and Kv1.1 channel to determine the molecular For Kv1.1-PVIIA complex, most charged and polar interactions that give rise to this selectivity. residues of the toxin are in contact with E353 and The 3D structure of Shaker and Kv1.1 are created H355 . Consequently, electrostatic interactions by structural homologies with Kv1.2 structure between Kv1.1and toxin are more probable. (3LUT). We have docked PVIIA (ID:1AV3) on both However, these interactions are near the turret channels using HADDOCK. The best complex for region of the pore and fluctuate frequently. There each channel is selected and embedded in a lipid are no significant hydrophobic interactions as they bilayer. They are equilibrated and ran for up to mostly mismatch. 20ns in MD simulations. From the trajectory data, In conclusion, in Shaker there are several stable we have determined pair-residue interactions in interactions of the toxin residues with the residues each channel-toxin complex. near the selectivity filter and the turret region, In the Shaker-PVIIA complex, K7 enters the filter which generate a stable complex. In contrast, for and makes contact with the Y445 carbonyls. The Kv1.1 most interactions are in the turret region R2, K25, R22, N5 and N24 residues are also which are not very stable, and there is responsible for electrostatic interactions and considerable mismatch among the hydrophobic hydrogen bonds through their contact with N423 residues. and D447. There are several hydrophobic interactions between I3, F9, L12, F23 and F425, V451, which are stable throughout the simulation. P44 The Shaker-PVIIA structure yields results that are in good agreement with experiments. We are now Ab initio and classical molecular performing free energy perturbation (FEP) dynamics study of the aggregation calculations to determine the changes in the propensities of amyloidogenic binding affinities when the toxin residues are mutated. This will provide a more quantitative test peptides in the presence of for the proposed complex and increase the nanomaterials confidence in the computational model. A.J. Makarucha 1, N. Todorova1, A. Mostofi 2, I. Yarovsky 1 1 Health Innovations Research Institute, School of Applied Sciences, RMIT University, GPO Box 2476 V, Melbourne, VIC, Australia. 2 Department of Material s & Physics, Imperial College London, London, U.K., SW7 2AZ 130 Poster Presentations Monday 5 December - Session 2

Abstract The linear-scaling DFT package, ONETEP, was utilised to characterise the electronic structure and As nanotechnology becomes more prevalent in binding energies of the previously identified industrial, consumer and medical industries the peptide – nanomaterial complexes using classical rate of exposure to nanomaterials increases and MD. Geometry optimisation and binding energy the need to understand the effects that these calculations were performed to characterise the materials have on biological systems is paramount. affinity of the peptide for individual nanomaterial. Computational studies have been conducted to We also identified the key residues in apoC-II(60- investigate the effects of nanomaterials on many of 70) that are responsible for association with these biological systems however few studies have carbonaceous nanomaterials. considered how surfaces and nanomaterials could promote or inhibit peptide self-assembly of fibril Chemistry B 113, 9447-53 (2009). forming proteins 1. Amyloidogenic proteins, which form insoluble protein aggregates are involved in many degenerative diseases, such as Parkinson’s, Alzhiemer’s, Creutzfeld-Jacob disease, and dialysis-related amyloidosis. It has been shown ApoC-II (60-70) adsorbed to carbon nanotube and that due to the large surface area of nanoparticles fullerene the rate of protein fibrillation and thus aggregation 1. Makarucha, A.J., Todorova, N. & Yarovsky, I. Nanomaterials in can be enhanced by decreasing the lag time for biological environment: a review of computer modelling studies. nucleation 2. Apolipoprotein C-II (apoC-II) is a type European Biophysics Journal 40, 103-115 (2010). of plasma apolipoprotein known to aggregate in 2. Linse, S. et al. Nucleation of protein fibrillation by nanoparticles. lipid-depleted conditions, and its fibrils are a major Proc Natl Acad Sci U S A 104, 8691-8696 (2007). component in human atherosclerotic plaques 3. In 3. Hatters, D.M., MacPhee, C.E., Lawrence, L.J., Sawyer, W.H. & Howlett, G.J. Human apolipoprotein C-II forms twisted amyloid addition to the full-length protein, the peptide ribbons and closed loops. Biochemistry 39, 8276-83 (2000). fragments composed of residues 60 to 70 4. Todorova, N. et al. Effects of mutation on the amyloidogenic possess an inherent propensity for amyloid fibril propensity of apolipoprotein C-II60–70 peptide. Physical formation in solution. Comprehensive investigation Chemistry Chemical Physics 12, 14762 (2010). 5. Hung, A., Griffin, M.D.W., Howlett, G.J. & Yarovsky, I. Effects of has been performed on the effects of mutation, pH oxidation, pH and lipids on amyloidogenic peptide structure: and lipid environment on the amyloidogenic implications for fibril formation? European Biophysics Journal propensities of apoC-II(60-70)4-7. 38, 99-110 (2008). 6. Todorova, N., Hung, A. & Yarovsky, I. Lipid concentration effects Explicit solvent molecular dynamics was utilised to on the amyloidogenic apoC-II(60-70) peptide: a computational investigate the aggregation propensities of study. Journal of Physical Chemistry B 114, 7974-82 (2010). apoC-II(60-70) peptide in the presence of 7. Hung, A., Griffin, M.D., Howlett, G.J. & Yarovsky, I. Lipids enhance apolipoprotein C-II-derived amyloidogenic peptide carbonaceous nanomaterials, such as fullerene oligomerization but inhibit fibril formation. Journal of Physical (C60), single walled carbon nanotube and a graphene sheet. The different shape of these nanomaterials allowed for the effects of curvature to be investigated on the fibril formation propensities of the peptide. Simulations of monomeric and dimeric apoC-II(60-70) were performed. The results were compared with our previous studies of apoC-II(60-70) peptides in ambient conditions 5. We identified the conformational changes in the peptide due to curvature effects and surface-peptide interactions that could affect the fibrillation propensities of apoC-II(60-70). 131 Poster Presentations Monday 5 December - Session 2

demonstrate a competition between nitrogen- P45 oxygen and oxygen-carbon bond homolysis, dependent on the structure of the captured radical Competitive N-O and O-C homolysis that forms the alkoxyamine. Moreover, for certain in TEMPO-based alkoxyamines alkoxyamine structures, the nitrogen-oxygen bond

1 1 is cleaved preferentially over the oxygen-carbon David L. Marshall , Martin R. L. Paine , bond. Ganna Gryn’ova2, Philip J. Barker3, Michelle L. Coote2, Stephen J. Blanksby1 The observed structure-dependent trends 1 ARC Centre of Excellence for Free Radical Chemistry and correlate well with previous high level ab initio Biotechnology & School of Chemistry, University of Wollongong, calculations into relative free energies of homolysis NSW, 2522 between the N-O and O-C bonds. For example, 2 ARC Centre of Excellence for Free Radical Chemistry and Biotechnology & Research School of Chemistry, Australian heteroatoms in the α-position to the nitroxyl National University, Canberra ACT, 0200 oxygen stabilize the oxygen-carbon bond through 3 BlueScope Steel Research, P.O Box 202, Port Kembla, NSW, anomeric interactions, therefore promoting 2502 nitrogen-oxygen homolysis. Conversely, a Abstract neighbouring aromatic system greatly enhances O-C homolysis through stabilization of the formed 2,2’,6,6’-tetramethylpiperidine-N-oxyl (TEMPO) benzyl radical.2 free radicals are highly stable radical scavengers. As such, they find wide usage as the active form of The primary products of the undesirable N-O antioxidant hindered amine light stabilizers (HALS) cleavage are aminyl and alkoxyl radicals. If in surface coatings, including COLORBOND® repeated within surface coatings, the antioxidant steel. The mechanism of action involves reversible activity of the nitroxyl radical is lost, and moreover cycling between the nitroxyl radical and the formed alkoxyl radicals may further propagate alkoxyamine, the net result being the conversion of polymer degradation. Indeed, an deleterious alkyl and peroxyl radicals into inert oxidation product attributed to N-O homolysis has products, with the continual regeneration of the already been observed after accelerated active nitroxyl, as described by the “Denisov weathering of a polymer coating containing a Cycle”. commercially available alkoxyamine HALS.3 However, from empirical evidence it is clear that Understanding the structure-activity relationship HALS are inevitably chemically deactivated or between these two competing homolysis physically removed from the polymer; leading to processes will prove extremely useful, particularly the eventual fading or discolouration of the for assisting the selection of systems that promote coating. We have previously demonstrated that the desired O-C homolysis and/or resist the hydroxyl radicals decompose HALS into volatile unwanted N-O homolysis pathway. by-products, which would be readily lost by 1. Marshall DL, Christian ML, Gryn’ova G, Coote ML, Barker PJ, evaporation during polymer cure, or in-service. An Blanksby SJ. Organic & Biomolecular Chemistry 2011; 9: 4936. increased abundance of secondary amines were 2. Hodgson JL, Roskop LB, Gordon MS, Lin CY, Coote ML. J. also detected upon exposure of TEMPO Phys. Chem. A 2010; 114: 10458. derivatives to hydroxyl radicals, implying that N-H 3. Paine MRL, Barker PJ, Blanksby SJ. Analyst 2011; 136: 904. amines (and by extension, aminyl radicals) may play a greater role in the stabilization mechanisms of HALS than previously considered.1 Analysis of 4-carboxy-TEMPO based alkoxyamines by negative ion electrospray- ionization mass spectrometry (ESI-MS) was undertaken, with either collision induced dissociation (CID) or photodissociation (PD) tandem mass spectrometry (MS/MS). Herein, we 132 Poster Presentations Monday 5 December - Session 2

network topology and thermodynamic constraints P46 were realized to screen for potential metabolite candidates. Briefly, the approach attempts to find Thermodynamics and Metabolomics a set of reactions that, if each of their direction is integration into metabolic Genome known, will fix the direction of other reversible Scale Model to resolve metabolic reactions; metabolites linked to these reactions are flux directions therefore considered most useful to unravel the directions of the initially reversible reactions. 1 1 Veronica Martinez , Stefanie Dietmair , In conclusion, thermodynamics can be 1 1 Lake-Ee Quek , Lars Keld Nielsen incorporated with a multi-compartment metabolic 1 Australian Institute for Bioengineering and Nanotechnology, The University of Queensland Australia , Corner College and Cooper network to identify new irreversibilities that are Rds (Bldg 75) Brisbane, Qld, 4072 essential to further constrain the metabolic model. However, our simulations revealed that a large Abstract number of metabolites still need to be measured, The incorporation of the second law of possibly attributed to the fact that most metabolic thermodynamics and the standard Gibbs energy reactions can operate independently and are of formation with metabolomics data into highly redundant. metabolic models can reveal the flux direction for a subset of reversible reactions under a given physiological condition. The flux solution space is P47 reduced when the direction of a reversible reaction is fixed. This approach allows us to apply Diagnostics for Orbital and metabolomics to better quantify cell metabolism. Wavefunction Quality For example, for parallel pathways that are found in more than one compartment, it is possible to Laura K McKemmish1*, Jia Deng1 and distinguish between the degradation and the Peter Gill1 synthesis routes if the reaction directions are 1 Research School of Chemistry, Australian National University, known. This will lead to a better understanding of Science Road, Acton 2601 ACT Australia the possible functional states of the cell. * [email protected] A software based on NET optimization was Abstract developed to incorporate thermodynamic As computer power increases, more chemistry is constraints with metabolite concentrations. A done on computers, rather than in a laboratory, Human Genome Scale Model (GeM) was modified because it is safer, cheaper and faster. Yet black to work with two compartments (cytoplasm and box approaches for computational chemistry are mitochondria). Compartment properties (pH, ionic limited by the lack of a universal method of strength, etc ) for mammalian cells were compiled quantifying a wavefunction’s accuracy. Here, we from literature together with thermodynamic data. propose a paradigm for a diagnostic that By applying only thermodynamic constraints to a quantifies how well an approximate wavefunction Human GeM 15 new irreversible reactions were satisfies its Schrodinger equation (SE) independent found. Nonetheless, there are still 1188 reversible of any external input. This diagnostic is the angle in reactions that are not constrained. Accurate Hilbert space, using some inner product metric, metabolite concentrations are required to resolve between and ; an angle of zero implies that the the direction of these reactions, but it is at present wavefunction satisfies its SE exactly, while higher not possible to determine the concentration of all angles imply increasingly low quality metabolites. Preliminary studies on HEK293 cells wavefunctions. A threshold, say 0.05, can be revealed that no new reaction directions could be selected for desired accuracy based on the determined despite measuring concentrations of calculation’s purpose. 13 nucleotides. Therefore, targeted metabolomics must be applied. In silico simulations based on the A useful functional intermediate step is to quantify how well an orbital satisfies its Hartree-Fock 133 Poster Presentations Monday 5 December - Session 2

equation[1]. We investigate the effect of different Abstract inner product metrics (overlap, Coulomb and An Enclosive Flow Cooling (EFC) Cell has been Gaussian). We conclude that the inner product coupled to the Bruker IFS125HR spectrometer on metric is unsuitable due to its high sensitivity to the High Resolution Infrared Beamline at the electron-nuclear cusp inaccuracies. Furthermore, Australian Synchrotron. This cell has been despite the relative ease of the required molecular modified from the design of Bauerecker[1] to integrals for the Gaussian inner product metric, extend its optical range into the far-infrared where this metric suffers from fatal errors in giving very the synchrotron source has the greatest good scores to extremely bad orbitals for the advantage over thermal sources. The coupling of hydrogen-like atoms. Therefore, the most suitable the EFC cell to a synchrotron source provides us metric currently is the Coulomb metric. However, with a unique ability to perform a range of different some of the required molecular integrals have not experiments in the gas and condensed phases been found analytically due to the complicating over a wide range of frequencies. We have used presence of two Coulomb operators; however, this capability to probe the intermolecular one- and two-dimensional numeric integrals can vibrations of water aerosols centred around 240 be found through a slight alteration of the method cm-1 over a wide range of particle formation presented in King[2]. temperatures (see figure 1) and pressures (10-500 In defining the wavefunction diagnostic, we make mbar). These bands are of great interest to slight alterations to the most obvious definition to astronomers, providing an indication of both the introduce size-intensivity to the diagnostic based temperature of an observed ice feature, and on a toy model. We then look at finding this whether it arises from amorphous or crystalline ice wavefunction quality diagnostic for the most (which in turn has implications for solar system straightforward wavefunctions consisting of a sum formation). Significantly, we notice differences of Slater determinants in a Gaussian basis between the band positions our aerosol spectra function; this will allow Hartree-Fock (HF) and and the previously published spectra of based on CI-based wavefunctions to be analysed. In doing thin films. We attribute these differences to the so, we note that a four-dimensional numeric absence of scattering (from the real part of the integration is currently required. We present results refractive index of water ice) in our spectra. for a variety of small test cases and compare the Experiments were also performed in the mid- orbital and wavefunction diagnostic for HF results. infrared as a means of comparison with previous [1] Deng, J.; Gilbert, A. T. B.; Gill, P. M. W., Can. J. Chem., 2010, experiments. 88, 754-758 [2] Komornicki, A.; King, H. F., J. Chem. Phys., 2011, 134, 244115

P48 Far-Infrared spectroscopy of water aerosols using synchrotron radiation Chris Medcraft1,2, Evan G. Robertson3, Dominque R.T. Appadoo2, Sigurd Bauerecker4 and Don McNaughton1 1 School of Chemistry, Monash University, Victoria 3800 Australia, [email protected], don.mcnaughton@ monash.edu 2 Australian Synchrotron, 800 Blackburn Rd, Clayton, 3168, References Victoria. Australia, [email protected] [1] S. Bauerecker, M. Taraschewski, C. Weitkamp and H.K. 3 Department of Chemistry, La Trobe University, Victoria 3083 Cammenga, Rev. Sci. Instr., 2001, 72, 3946. Australia, [email protected] [2] C. Medcraft, E.G. Robertson, C.D. Thompson, S. Bauerecker 4 Institut für Physikalische und Theoretische Chemie, Technische and D. McNaughton, PCCP, 2009, 11, 7848-7852 Universität Braunschweig, Hans-Sommer-Strasse 10, D-38106 [3] E.G. Robertson, C. Medcraft, L. Puskar, R. Tuckermann, C.D. Braunschweig, Germany Thompson, S. Bauerecker and D. McNaughton, PCCP, 2009, 11, 7853-7860 134 Poster Presentations Monday 5 December - Session 2

P49 P50 Quantum Chemical Studies of the Ab Initio Folding of Helical Peptides Catalytic Mechanism of E3 Using Adaptive Hydrogen Bond- Hydrolysis of Organophosphates in Specific Charge Scheme the Australian Sheep Blowfly L. Siti Raudah Mohamed Lazim1, Dawei cuprina Zhang2 Division of Chemistry and Biological Chemistry, School of Physical 1 1 Tamara Meirelles , Junming Ho , Michelle and Mathematical Sciences, Nanyang Technological University, 21 Coote1, Colin Jackson1* Nanyang Link, Singapore, 637371, 1 Research School of Chemistry, Australian National University 1 [email protected] ACT 0200 2 [email protected] *[email protected] Abstract Abstract Adaptive hydrogen bond-specific charge (HBC) Inhibition of acetylcholinesterase-catalyzed scheme is a newly developed on-the-fly charge acetylcholine hydrolysis at nerve synapses by fitting that relays a relatively accurate electrostatic organophosphates has led to their use as polarization effect for hydrogen bonds established insecticides and chemical warfare agents. during the theoretical folding of proteins. Through a single point mutation, the sheep blowfly Considering the inherent nature of protein folding Lucilia cuprina has evolved a new which necessitate continuous formation and organophosphate hydrolase, E3, from an existing interruption of hydrogen bonds, on-the-fly charge carboxylesterase. However, the exact mechanism fitting of amino acids involved in hydrogen bonding by which this active site mutation can confer this through fragment quantum mechanical change in activity is currently unknown. To calculations offers an accurate description of the investigate the basis for the altered catalytic electronic distribution of the protein during the mechanism of E3 in detail, we have performed folding process. Here, we report the ab initio high-level quantum chemistry calculations on the folding of four different helical peptides viz. b30-82 reaction mechanism as catalyzed by the original, domain of Subunit b of Escherichia Coli F1Fo and mutant, enzymes. Our results suggest that a adenosine triphosphate synthase (2KHK), Gly-Asp mutation within the active site introduces transmembrane helix 6 of the human cannabinoid a general base that can activate a water molecule receptor-2 (2KI9), N36 and C34 domain of gp41 as part of a new catalytic mechanism. These from HIV-1 envelope glycoprotein through results provide a framework that can be used as conventional molecular dynamics simulation at the basis for future work that will attempt to room temperature using implicit continuum identify further mutations to generate a more solvation model. Employing adaptive HBC efficient catalyst that can be used to detoxify scheme, the effective folding of the four peptides organophosphate in agricultural and medical were observed with best Cα-RMSD with reference applications. to experimental structures determined to be 0.69 Å for 2KHK, 2.97 Å for 2KI9, 0.52 Å for N36 and 0.66 Å for C34. The folding pathways of the proteins folded in this work were also elaborated through detailed analyses encompassing clustering, secondary structure assignment and folding landscapes. These analyses showcased the continuous growth of α-helix from the nucleation sites formed along the peptide which concurs with helix-coil transition model which describes the first turn of helix as the nucleus 135 Poster Presentations Monday 5 December - Session 2

acting as a stable infrastructure obliging the (nucleation) was accelerated but the second development of consecutive turns to form a fully reaction (fibril elongation) was delayed. In addition, compact α-helical protein. the higher the concentration of negatively charged lipids in the bicelles, the faster was the nucleation and the slower the fibril elongation. This is due to P51 the electrostatic interaction between glucagon and the negatively charged lipids. Glucagon has a Amyloid-like fibrillization and the charge of +1 for the entire peptide and, under low structure of glucagon in the pH conditions, the positive charge is emphasized. Thus we conclude that the bicelles accelerated the presence of anionic bicelles nucleation and decelerated the fibril elongation of Ayano Momose 1, Izumi Yamane 1, Hideki glucagon. This tendency was strengthened by Fujita 1, Eri Yoshimoto 1, Izuru Kawamura1, increasing the ratio of negatively charged lipids in Marc-Antoine Sani2, Frances Separovic2, Akira the bicelles. Naito1 1 Graduate School of Engineering, Yokohama National University, Hodogaya-ku, Yokohama 240-8501, Japan [email protected] P52 2 School of Chemistry, Bio21 Institute, University of Melbourne, VIC 3010 Modelling Molecular Response in Abstract Anisotropic Electric Fields Glucagon is a 29-residue peptide hormone Michael Morris1, Meredith Jordan2 secreted by α-cells of pancreatic islet cells when 1 School of Chemistry, University of Sydney, NSW, 2006, blood glucose level is low and promotes resolution [email protected] of glycogen in liver to increase the level. Glucagon 2 School of Chemistry, University of Sydney, NSW, 2006, mjtj@ easily dissolves in acidic solvent and forms chem.usyd.edu.au amyloid-like fibrils. In the case of amyloidogenic Abstract proteins, when the monomers change to fibrils, the secondary structure changes mainly from α-helix It has long been established that long-range to β-sheet. After glucagon changes to β-sheet interactions play a key role in molecular processes. structure, it becomes cytotoxic. The detailed For example, protein-ligand association is strongly structures and mechanism of fibrillization is not influenced by long-range interactions. Despite their well understood. In this study, the structure and importance, it is often difficult to determine how fibril formation of glucagon in acetic acid solution molecular structure is affected by changes in (pH 3.3) and the effect of neutral and anionic these long-range interactions. In such phospholipids (bicelles) was observed using high circumstances, it is useful to model the long-range resolution solid-state 13C NMR and TEM. interaction using a classical power series expanded in the field, F, and field gradient, ÑF, of The fibrillization kinetics was revealed using a an interacting species, with coefficients two-step autocatalytic reaction model composed determined at zero-field. The accuracy and limits of fibril nucleation (rate constant of k1) and fibril of applicability of this expansion are investigated extension reaction (rate constant of k2) by means for a small model system, ClH:NH3, which of 13C solid-state NMR. We observed signal undergoes significant spectroscopic and structural intensity change of glucagon fibrils under 5 change in typical atomic-scale fields. The ClH:NH3 different conditions: in solution, in presence of structure and vibrational frequencies are neutral, 10%, 15% and 25% anionic bicelles. In the determined at first and second order in F and ÑF presence of bicelles, the first reaction was faster for a variety of uniform and anisotropic external but the second reaction was slower than in fields. Spectroscopic and structural characteristics solution. It is conceivable that in the presence of are predicted, at first order in F and ÑF, to within bicelles, peptides interacted and concentrated on experimental error, with lower errors being the surface and, therefore, the first reaction observed at second order. The accuracy of the 136 Poster Presentations Monday 5 December - Session 2

expansion is found to reduce as the magnitude of ablation all took on a blue/green through to green/ F and ÑF increases or as the energy level yellow colour. These solutions were analysed by considered increases, although even at field TEM imaging to determine the particle size strengths large enough to cause dramatic distributions and by UV-Vis spectrometry to structural change in the complex, both the ascertain the position of each solution’s SPR and structure and vibrational frequencies are effectively to study the kinetics of laser-based CuNP quantitatively predicted using only terms linear in F formation and stability. and ÑF. These results suggest that knowledge of the zero-field molecular potential energy and dipole and quadrupole moment surfaces may be P54 sufficient to accurately model long-range interactions in a wide range of circumstances. Patch Fluorimetry to Measure the Membrane Tension Required to Gate Mechanosensitive Ion Channels P53 Takeshi Nomura1, Charles Cranfield1,2, Boris Examining the Electronic Martinac1,2 Interactions of Ligated Copper 1 Victor Chang Cardiac Research Institute, Lowy-Packer Building, 405 Liverpool St, Darlinghurst, 2010. Nanoparticles Generated by Laser 2 St Vincent’s Clinical School, The University of New South Ablation Synthesis in Solution Wales, de Lacy, Victoria St, Darlinghurst, 2010 [email protected]; [email protected]; (LASiS) [email protected] Ashley Mulder1, Mark Buntine1, Aidon Abstract Slaney1, Sean Long1, Max Massi1, Franca Jones1, 1 We report here the ability to measure the Mark Ogden membrane bilayer tension required to gate 1 Department of Chemistry, Curtin University, GPO BOX U1987, Perth WA 6845 mechanosensitive ion channels in a patch pipette by using patch fluorimetry. By reconstituting Abstract mechanosensitive ion channels in azolectin We have successfully created copper liposomes that incorporate 0.1-1% 1,2-Dioleoyl-sn- nanoparticles (CuNP’s) in aqueous solutions using Glycero-3-Phosphoethanolamine-N-Lissamine the LASiS method (Laser Ablation Synthesis in Rhodamine B Sulfonyl (PE-Rhod) it is possible to Solution). The fundamental frequency (1064 nm) of visualise the patch in the pipette in situ using a Nd:YAG laser was focused onto a copper plate in fluorescence confocal microscopy. To open a glass vial with approximately 15 mL of solution. mechanosensitive ion channels, such as the The copper plate was ablated for 30 minutes bacterial mechanosensitive channels of large and during which time the solution took on a green/ small conductance (MscL and MscS), a yellow colour, characteristic of the CuNP surface measurable negative hydrostatic pressure is plasmon resonance (SPR) transition. Various applied to a patch. By a simple derivation of nitrogen containing ligands were added to the Laplace’s law, the tension of the membrane at the solutions prior to laser ablation, to act as capping threshold pressure for channel opening can be ligands to protect the copper nanoparticles from calculated according to the formula T=PR/2, oxidation. All solutions were made up to 10-4 where T is the tension of the membrane (measured molar concentration and the ligands used were: (1) in N/m), P is the pressure applied to stretch the 1,10-phenanthroline, (2) 2,2’-bipyridine, (3) patch membrane (Pa) and R is the radius of the 4,4’-bipyridine, (4) 5-(2-pyridyl)-1H-tetrazole, (5) curvature of the patch (m)[1]. The use of 5-(4-pyridyl)-1H-tetrazole, (6) 5-(2-pyridyl)-2-(t- fluorescence confocal microscopy enables a clear butyl)-1H-tetrazole, (7) 5-(4-pyridyl)-2-(t-butyl)-1H- visualisation and measurement of the radius of tetrazole, (8) 5-phenyl-1H-tetrazole and (9) curvature inside the patch when stretched. Here 5-methyl-1H-tetrazole. These solutions post we demonstrate how this patch fluorimetry has 137 Poster Presentations Monday 5 December - Session 2

provided an accurate and quantifiable method to complex at 266 nm (Nd:YAG, Continuum Minilite II) measure the influence of amphipaths and other leading to homolysis of the carbon-iodine bond. lipophilic compounds on lipid-ion channel Subsequent collision induced dissociation (CID) of interactions in situ. the nascent radical ions gives rise to a radical [1] Sokabe, M., Sachs, F., and Jing, Z. Q., Quantitative video directed dissociation mass spectrum that provides microscopy of patch clamped membranes stress, strain, a wealth of structurally informative fragmentation. capacitance, and stretch channel activation. Biophysical Journal, 1991. 59(3): p. 722-728. This methodology is complementary to Supported by the NHMRC Grant 635525. conventional approaches to structure elucidation of complex lipids in mass spectrometry and will assist in the characterisation of lipid dimers (and higher polymers) arising from thermolysis of P55 vegetable oils. In addition, non-covalent Structural characterization of complexes of a single adducting agent with triacylglycerols by radical directed multiple lipids have been generated with the resulting RDD spectra providing evidence for dissociation cross-linking of the lipids. Such spectra may Huong T. Pham 1, Stephen J. Blanksby 2, provide clues as to the chemical pathways Gavin E. Reid 3 involved in free radical polymerisation of lipids. 1 School of Chemistry, University of Wollongong, Australia, [email protected] [1] Winkler, J. K.; Warner, K. Eur. J. Lipid Sci. Technol. 2008, 110, 2 School of Chemistry, University of Wollongong, Australia, 1068. [email protected] [2] Ly, T.; Julian, R. R. J. Am. Chem. Soc. 2008, 130, 351. 3 Department of Chemistry, Michigan State University, United States, [email protected] Abstract P56 Deep-fat frying is one of the most common uses for edible vegetable oils in the food industry. Oil Organic Monolayers for Water used for deep-fat frying is subjected to high Evaporation Suppression: A temperatures, moisture from foods, and migration Molecular Dynamic Study of other compounds from foods that can act as pro-oxidants.[1] Unsaturated triacylglycerols are Michael Plazzer, George Yiapanis, Irene the major components in such oils are likely Yarovsky1 participating in dimerization and higher order 1 Applied Physics, School of Applied Sciences, RMIT University, polymerization during this thermal procedure. Melbourne 3000 [email protected] Such bio-polymerization processes are proposed Abstract to occur via free radical mechanisms although these are well understood due to the molecular Self assembled monolayers (SAM) have been of complexity of these species. Radical directed interest to industry and medical science for their dissociation (RDD) [2] is a mass spectrometric novel properties of self-organisation, wetting and technique that can be used to selectively initiate selective permeation. The latter, is particularly and study radical reactions within isolated important for applications pertaining to chemical 1 molecules or simple ensembles within the gas and biological sensors , and to the facilitation of 2 phase. In this approach a free radical initiator is gas transport and evaporation resistance. appended to an adducting agent (e.g., However, when monolayers are used for external 4-iodoaniline or 4-iodobenzoic acid) and applications, issues of stability and anchoring to 3 complexed with a lipid(s) by electrospray water have been shown to arise , affecting the ionisation. Such an approach was employed to long-term functionality of the monolayers. To generate adduct ions of triacylglycerols (TAGs) in a elucidate the precise properties required for linear ion-trap mass spectrometer with long-term efficacy, one requires a thorough subsequent photoactivation of the mass-selected understanding of the nature and strength of 138 Poster Presentations Monday 5 December - Session 2

interactions occurring at the monolayer / fluid interface. P57 In this research, we use classical molecular Langevin dynamics modelling of dynamics to investigate a range of amphiphilic water diffusion in anisotropic molecules forming monolayers on the surface of water. The molecules comprise of alkyl chains of biophysical structures. 18 carbons with different headgroups including Sean Powell1, Konstantin Momot1 hydroxyl, glycol, methyl and ether groups. We 1 Discipline of Physics, Queensland University of Technology, GPO demonstrate how surface pressure isotherms can Box 2434, Brisbane, QLD, 4001, [email protected] be an indicator of the robustness of the Abstract monolayers, that is, their ability to maintain stability over a range of surface pressures. We show that Diffusion Tensor Imaging (DTI) is a form of hydrogen bonding between the monolayer Magnetic Resonance Imaging (MRI) that measures headgroups and the interfacial water layer, as well the anisotropic diffusion of water molecules. This as between the headgroups themselves, play a non-invasive imaging technique enjoys success in primary role in the anchoring and stability of the medical research fields such as brain research [1, monolayers, and that a balance between the two 2], studies of articular cartilage structure and leads to optimum water evaporation suppressing biomechanics [3], and clinical diagnosis of medical performance. We conclude that the choice of conditions such as stroke, diffuse axonal injury, headgroup is the primary determining factor of the multiple sclerosis, Alzheimer’s disease and monolayer’s performance. tumours. The utility of DTI for investigating the microstructure of some ordered tissues is presently constrained by the lack of models for quantitative morphological interpretation of the diffusion tensor. In this study, we developed course-grained molecular models of water dynamics in articular cartilage. The aim was to relate diffusion measurements to microstructural characteristics such as collagen fibre volume fraction and fibre alignment. In articular cartilage, the displacement of diffusing water molecules is restricted in some 1. N. Hambdi, J. Wang, H.G. Monbouquette, Journal of directions more than others by the collagen fibres. Electroanalytical Chemistry 2005, 581, 2. DTI measures this RMS displacement anisotropy 2. J.H. Kim, S.Y. Ha, S.Y. Nam, J.W. Rhim, K.H. Paek and Y.M. Lee, J. Membr. Sci. 2001, 186 to generate three-dimensional maps representing 3 Solomon et al. Environmental Health. 2007, 7, 3. the anisotropy of the average collagen alignment on the length scale 50-200μm. A c++ computer model was developed and simulations of water diffusion in various articular cartilage structures were performed. The degree and direction of diffusion anisotropy was then calculated for a range of collagen volume fractions and fibre alignment angles. The simulations were run on a 600 CPU SGI Altix supercomputer and took around 3-5 days per structure to process. Quantitative models were then built to relate the diffusion tensor to articular cartilage microstructure. This study is the first to quantify the effects of different collagen fibre alignment 139 Poster Presentations Monday 5 December - Session 2

angles on the diffusion tensor. The use of Langevin organic molecules that are thought to exhibit these dynamics enabled chemically realistic modelling of characteristics. The first two experimental systems the water-fibre interactions and allows for the where the roaming mechanism was identified were inclusion of proteoglycans. formaldehyde (H2CO) [1] and acetaldehyde (CH3CHO) [2]. In these systems, the H atom or The use of these models as an interpretive tool will CH3 group “roams” in the radical dissociation improve the utility of diffusion tensor imaging for channel and, in a self-abstraction process, clinical diagnosis of diseases of articular cartilage abstracts an H atom from the other moiety. The and assisting in the development of an improved products of a roaming mechanism are typically understanding of its biomechanical properties. rotationally and translationally cold, with high This research can be expanded to develop vibrational excitation of the molecule that contains quantitative models describing the diffusion of the roaming fragment (i.e. H2 for H2CO and CH4 water in a larger range of ordered biophysical for CH3CHO). Molecular products formed from tissue such as tendons and muscle. References more traditional “transition state” (TS) mechanisms [1] Behrens TEJ, Berg HJ, Jbabdi S, Rushworth MFS, Woolrich have a large amount of kinetic energy; that is, the MW. Neuroimage 2007; 34:144-155 product molecules are translationally and [2] Tournier JD, Yeh CH, Calamante F, Cho KH, Connelly A, Lin CP. rotationally hot. Armed with this knowledge Neuroimage 2008; 42:617-625. chemists have since moved on to investigate [3] de Visser SK, Bowden JC, Wentrup-Byrne E, Rintoul L, Bostrom T, Pope JM, Momot KI. Osteoarthr Cartilage 2008; roaming in about a dozen other reactions. 16:689-697. This poster uses trajectories obtained on a reaction path potential energy surface (PES) to investigate the photodissociation of CH3CHO. P58 These trajectories were restricted to a section of the PES consisting of only the traditional TS Photodissociation Dynamics of mechanism. The trajectory results were compared Acetaldehyde at 308 nm: A to recent experiments performed by the authors Comparison of Experimental Studies (see the poster presented by Alan T. Maccarone) and a Classical Trajectory Study of as well as detailed trajectory calculations on a full PES [3] and a reanalysis of previous experimental the Transition State Mechanism results [2]. Mitchell S. Quinn1, Gabi de Wit2, Scott A. Furthermore the poster will outline the construction Reid3, B. Klaas Nauta4, Alan T. Maccarone5, Scott of a zero point energy (ZPE) corrected PES for H. Kable6, Meredith J. T. Jordan7 H2CO. Due to the difficulty in including the ZPE in 1 School of Chemistry, University of Sydney, New South Wales classical and quasi-classical trajectories, and the 2006, [email protected] current impracticality of running full quantum 2 School of Chemistry, University of Sydney, New South Wales 2006, [email protected] mechanical trajectories, we propose a method that 3 Department of Chemistry, Marquette University, Milwaukee, WI, accounts for the ZPE when running classical USA, [email protected] trajectories. A first order interpolated ZPE surface 4 School of Chemistry, University of Sydney, New South Wales is added to a second order modified Shepard 2006, [email protected] interpolated PES to create the corrected surface. 5 School of Chemistry, University of Sydney, New South Wales 2006, [email protected] The surface allows for full classical trajectories to 6 School of Chemistry, University of Sydney, New South Wales include this important quantum mechanical 2006, [email protected] property through a well-defined and systematic 7 School of Chemistry, University of Sydney, New South Wales method. 2006, [email protected] References: Abstract [1] D. Townsend, S. S. Lahankar, S. K. Lee, S. D. Chambreau, A. G. Suits, X. Zang, J. Rheinecker, L. B. Harding, J. Bowman, The recent discovery of an alternate pathway to Science 306 1158 (2004) molecular products, in a phenomenon known as [2] P. L. Houston, S. H. Kable, Proc. Natl. Acad. Sci. USA 103 ‘roaming’, has led to investigation of several 16079 (2006) [3] B. R. Heazlewood, M. J. T. Jordan, S. H. Kable, T. M. Selby, D. L. Osborn, et al., Proc. Natl. Acad. Sci. USA 105 12719 (2008) 140 Poster Presentations Monday 5 December - Session 2

phosphatidylglycerol (DMPG) liposomes suggest P59 the hydrophobic face between the two charged amino acids (arginine and lysine) are important in Alanine scan of an affecting binding affinity. A more complete immunosuppressive peptide: description of the biological and biophysical data Surface plasmon resonance analysis will be discussed at a later stage. Any correlations and structure-function relationships between binding in SPR and cytokine production in the APA will also be discussed. Laura Raguine1, Marina Ali1, Veronika Bender1, Eve Diefenbach2, Nicholas Manolios1 1 Department of Rheumatology, Westmead Hospital, Westmead, NSW 2145, Australia. P60 2 Protein Production Facility, Westmead Millennium Institute, Westmead, NSW 2145, Australia. Affinity and selectivity of sea anemone toxin ShK for the Kv1.1, Abstract Kv1.2 and Kv1.3 channels from free T-cell mediated autoimmune diseases arise due to the immune system’s inability to differentiate energy simulations. between “self” and “non-self” antigens. This leads M.H. Rashid and S. Kuyucak to destruction and loss of function of the target School of Physics, University of Sydney, NSW 2006, Australia, organ or tissue. T-cell mediated diseases include [email protected], [email protected]. rheumatoid arthritis and type I diabetes. Abstract Immunosuppression is required to prevent such diseases. Core peptide (CP) is an The voltage gated potassium channel (Kv1.x) is an immunosuppressive peptide that has the potential attractive target for autoimmune diseases[1]. to treat T-cell mediated diseases by inhibiting Potent and selective blockers of potassium autoreactive T-cell activation. By using an alanine channels are potential therapeutics for treating scan, the aim of this study was to examine the these diseases. Here we present molecular structure versus function relationship of the dynamics (MD) studies for binding of the ShK toxin constituent amino acids within CP. from the sea anemone to the Kv1 channels, which inhibits Kv1.1 and Kv1.3 potently and blocks Kv1.2 CP and CP analogues were synthesised using with a much lower affinity. solid phase peptide synthesis. CP analogues were produced by substituting single amino acids with Based on crystal structure of voltage-gated alanine. Surface Plasmon Resonance (SPR) was potassium channel Kv1.2 we have constructed a used to assess binding of CP and its analogues to homology model of Kv1.1 and Kv1.3. Haddock has lipid membrane models. Antigen Presentation been used for the exploration of the Assays (APA) were used to assess CP and its conformational space and the determination of analogues ability to alter/inhibit cytokine ligand/protein contacts. We have run the MD production. Briefly, CP was introduced to an simulation up to 10 ns for the channel-toxin antigen specific T-cell culture (2B4 cells) in the complex in a solvated lipid bilayer environment. presence of antigen. Supernatant from these Several recognition and contact residues have activated T-cell cultures were collected after 24 been identified from the MD simulations of the hours and cytokine levels in the supernatant were complex. The most important is the K22 side measured using a cytokine-dependent chain, which enters the filter and forms contacts proliferation assay and flow cytometry. Cytokine with the Y carbonyls in all Kv1 channels. Shk levels were compared to a positive control. interact with Kv1.1 channel by Lys18/Glu353(C), Phe27/Gly376(A), Gln16/Glu353(B), Arg11/ CP and 10 of its analogues have been Asp361(B), Arg29/Glu353(D), Ser20/Tyr379(D) synthesised, purified by high performance liquid residue pairs, Kv1.2 channel by R29/E353(A), S19/ chromatography and characterised by mass T383(C), M21/Gln357(D) residue pairs and Arg11/ spectroscopy. Preliminary data using dimyristoyl 141 Poster Presentations Monday 5 December - Session 2

Asp402(A), Phe27/Gly401(C), Thr6/Asp402(D), ion-pairs. In these calculations, individual ions Arg1/Glu373(C), His19/Ser378(B), Ser20/Gly401(B) were selected as fragments. The results were Met21/Met403(C) residue pairs in Kv1.3 channel. compared with full MP2 and it was found that the We calculate the potential of mean force (PMF) for FMO-MP2 method produced excellent accuracy unbinding of ShK from the Kv1 channels using within 0.2 kJ mol-1 when a three-body correction umbrella sampling MD simulation. The absolute was included. Significant improvements in binding energies determined form the PMF’s differ computational time were observed, thus paving by about 1 kcal/mol from the experimental the way for fully ab initio large-scale calculations of measurements [2]. novel ionic liquids. References 1. Bernard, U. L.; Izgorodina, E. I.; MacFarlane, D. R. The Journal of Physical Chemistry C 2010, 114, 20472 P61 2. Kitaura, L.; Ikeo, I.; Asada, T.; Nakano, T.; Uebayasi, M. Chemical Physics Letters 1999, 313, 701 Large-scale fully ab initio 3. Fedorov, D.; Kitaura, K. The Journal of Chemical Physics 2004, calculations of ionic liquids using the 120, 6832 Fragment Molecular Orbital approach P62 Jason D. Rigby, Douglas R. MacFarlane, Structural studies of osmoregulatory Ekaterina I. Izgorodina School of Chemistry, Monash University, Wellington Road, Victoria, ABC transporters 3800, E-Mail: [email protected] Stephanie J. Ruiz12, , Maaike Jansen, and Abstract Bert Poolman Ionic liquids are a new class of liquids and solvent 1 Department of Biochemistry, University of Groningen, The Netherlands based entirely on organic salts. They are finding a 2 [email protected] wide range of applications, including in a number of bio-science and biotechnology contexts. It has Abstract been shown in previous studies1 that the interplay Osmoregulatory ABC transporters protect between electrostatic and dispersion forces in bacterial cells against hyperosmotic stress by ionic liquids is an important factor when predicting accumulating small, osmotically active compounds thermodynamic and transport properties. known as compatible solutes. Individual However, the extent to which these components transporters have been shown to influence impact on physical properties have not yet been virulence in Staphylococcus aureus and Listeria studied in detail using a fully ab initio method. The monocytogenes through their ability to specifically main issue is that correlated levels of theory in import compatible solutes that are present at general scale poorly with molecular size, thereby higher concentrations in tissue. making the study of large clusters challenging. Demands on disk and RAM become excessive OpuA from Lactococcus lactis is an and typically extend beyond the capabilities of osmoregulatory transporter that has been most High Performance Computing clusters. The extensively studied due to its unusual architecture Fragment Molecular Orbital (FMO) approach2,3 is (1,2). All ABC transporters contain two intracellular an attractive alternative, in which the system is ATP-binding domains (NBDs) and two multi- divided into molecular fragments, which are transmembrane domains (TMDs). In prokaryotic relatively inexpensive to compute even at a ABC importers this core translocation complex, a correlated level of theory. We explored the FMO homodimer comprised of four separate approach combined with the MP2 level of theory polypeptide chains, is joined by a substrate for a series of four archetypical ionic liquids, binding protein (SBP) that provides the main [NMe4][BF4], [C1mim][BF4], [C3mim][BF4] and determinant of the transporter specificity. In most [C4mim][BF4], built into clusters of 1, 2, 4 and 8 studied systems, this SBP is either free in the 142 Poster Presentations Monday 5 December - Session 2

periplasm or anchored to the cell membrane via a 2 Bioanalytical Mass Spectrometry Facility, The University of New lipid moiety. In OpuA the TMD and SBP are fused, South Wales, Sydney, NSW 2052, Australia 3 School of Chemistry, The University of New South Wales, resulting in a homodimeric complex that contains Sydney, NSW 2052, Australia, [email protected] two SBPs (or substrate-binding domains, SBDs) 4 Mark Wainwright Analytical Centre, The University of New South per transporter. This has interesting implications Wales, Sydney, NSW 2052, Australia, [email protected] for the interactions between the various Abstract subdomains of the transporter complex. The threshold dissociation energies of alkali Lmo1421 and Lmo1422 from L. monocytogenes metal-flavonoid complexes of the type [2L+M]+ are are homologous to L. lactis OpuAA (NBD) and determined in Fourier transform ion cyclotron OpuABC (TMD-SBD), respectively. They express resonance mass spectrometry. The flavonoids (L) well and form a stable homodimeric complex in examined are 3-hydroxyflavone, 5-hydroxyflavone various detergent solutions. Interestingly, despite and 5-methoxyflavone and the alkali metal cation high levels of sequence similarity to OpuA and (M) includes Li+, Na+, K+ and Cs+. The ions are other osmoregulatory ABC transporters, generated in a high pressure external ion source Lmo1421/1422 has previously been identified as a and allowed to collide with target gas in the ion bile exclusion system (3). cyclotron resonance cell. The threshold The C-terminus of Lmo1422, containing the dissociation energies for loss of one ligand from putative substrate-binding domain, has been [2L+M]+ of 5-methoxyflavone follow the order Li+ expressed and purified in isolation. An X-ray > Na+ > K+>>Cs+, and 3-hydroxyflavone and crystal structure of Lmo1422SBD was solved at a 5-hydroxyflavone follow the order Li+ > Na+. For resolution of 1.6 Å and reveals an overall fold the same metal cation experiment, the typical of class II substrate-binding proteins, with 5-methoxyflavone complex has the highest the protein in the open conformation. A dissociation energy compared to 3-hydroxyflavone comparison with homologous SBPs shows that and 5-hydroxyflavone. Density functional theory residues involved in binding a range of compatible calculations with a B3LYP functional and a solutes are structurally conserved. Identification of 6-31G(d,p) basis set were used to obtain the the Lmo1422SBD ligand(s) will aid in further minimized energy geometric structures, vibrational biochemical characterization of this unusual frequencies, and rotational constants for [L+M]+ transporter. and [2L+M]+ isomeric ions. The theoretical bond 1. Biemans-Oldehinkel, H. et al. (2006) Proc. Natl. Acad. Sci. USA, dissociation energies are then calculated and 103, 10624-10629. compared with the experimental bond dissociation 2. Karasawa, A. et al. (2011) J Biol Chem., 286, 37280-37291. energies. The agreement between theory and 3. Sleator, R.D. et al. (2005) Mol. Microbiol., 55, 1183-1195. experiment is very good in all cases. This work has been extended to determine the threshold dissociation energies of Cu2+, Zn2+ and Pb2+ P63 cationized flavone complexes. Determination of Threshold Dissociation Energies of Li+, Na+, K+ and Cs+ Cationized Dimers of 3-Hydroxyflavone, 5-Hydroxyflavone and 5-Methoxyflavone by FTICR Mass Spectrometry and DFT Calculations Chowdhury Hasan Sarowar1, Michael Guilhaus2, Gary David Willett3, Grainne Moran4 1 School of Chemistry, The University of New South Wales, Sydney, NSW 2052, Australia, [email protected] 143 Poster Presentations Monday 5 December - Session 2

P64 P65 The impact of the ab initio/DFT Spectroscopy of resonance- method used for geometry stabilized hydrocarbon radicals optimisations on reaction enthalpies Tyler P. Troy, Nahid Chalyavi, Zijun Ge, Gerard D. L. A. Scarborough, C. D. Thompson, E. D. O’Connor, Masakazi Nakajima, Neil J. Reilly, I. Izgorodina Damian L. Kokkin, Klaas Nauta, Scott H. Kable, Timothy W. Schmidt School of Chemistry, Monash University, Victoria, Australia, 3800 School of Chemistry, The University of Sydney, NSW 2006, Email: [email protected] Australia Abstract Abstract Proton-Transfer-Reaction Mass-Spectrometry Resonance-stabilized radicals such as (PTR MS), a technique that employs an ion- 1-phenylpropargyl [1] and 1-vinylpropargyl [2] have molecule reaction as its ionisation method, is been identified to be prominent and ubiquitous becoming a common method for the online products of hydrocarbon discharges. The detection of atmospheric pollutants. However, identification of these radicals was made using a molecular ion fragmentation can make the synergy of resonant 2-colour 2-photon ionization identification and quantification of species difficult. and 2-dimensional fluorescence spectroscopies. Quantum chemical calculations performed in the We have since exploited the principle of resonance gas phase, can provide great insight into the stabilization to obtain the spectra of a library of reaction mechanisms, activation barriers and such radicals, including: reaction enthalpies of ion-molecule reactions. A previous study by our group examined the fragmentation pathways of small, atmospheric pollutants such as ethanol and oxalic acid. As an example a fragmentation pathway of ethanol in a PTR MS system is shown below. It was found that in some cases the level of theory used for geometry optimisations affected the enthalpy re-calculated at higher levels of theory such as CCSD(T) and CBS-QB3 by up to 20 kJ mol-1 when compared to experiment. In the current work the species involved in 30 ion-molecule reactions were optimised using M06, B2PLYP, MP2 and CCSD with the aug-cc-pVTZ basis set and B3LYP with the 6-31+G(d) and 6-311G(d,p) basis sets to determine which level of theory produces 1-naphthylmethyl, 2-naphthylmethyl, structures that give the most accurate enthalpies acenaphthenyl, 4-methylnaphth-1-ylmethyl, 5- compared to CCSD(T) and CBS-QB3 calculations methylnaphth-1-ylmethyl, 4-phenylbenzyl, and experimental results. 4-(4’-methylphenyl)benzyl, 1,4-pentadienyl, phenalenyl, indanyl, 2-hydroxyindan-1-yl, 2-methylindan-1-yl, 2-hydroxy-2-methylindan-1-yl, inden-2-ylmethyl, 1-phenylallyl,[3] 2-ethylindan-1-yl, 2-ethyl-2-hydroxyindan-1-yl, 1-inden-2-ylethyl, 4,”,”-trimethylbenzyl and 4, “-dimethylbenzyl radicals. The above species all display spectra in the visible region of the spectrum, yet show a variety of spectroscopic phenomena including 144 Poster Presentations Monday 5 December - Session 2

long Franck- Condon progressions, (pseudo) signals are enhanced by electromagnetic and Jahn- Teller effects, Fermi resonance and chemical mechanisms. SERS analysis of Duschinsky mixing. The spectra will be discussed isoflavones using citrate-reduced silver colloids in the context of the chemistry of combustion, revealed that the deprotonation of hydroxyl groups planetary atmospheres and interstellar space lead to their interaction with the metal surface, and References: as a consequence, it is highly sensitive to the [1] Neil J. Reilly, Damian L. Kokkin, Masakazu Nakajima, Klaas hydroxyl substitution pattern of the isoflavones.2 Nauta, Scott H. Kable, Timothy W. Schmidt, J. Am. Chem. Soc. 130, 3137 (2008). One of the key shortcomings of SERS precluding [2] Neil J. Reilly, Masakazu Nakajima, Tyler P. Troy, Nahid Chalyavi, its widespread use is the significant spectral Kieran A. Duncan, Klaas Nauta, variability observed as a result of different Scott H. Kable, Timothy W. Schmidt, J. Am. Chem. Soc. 131, analyte-metal interactions. The technique relies 13423-9 (2009). critically on the adsorption of the analyte on to the [3] Tyler P. Troy, Nahid Chalyavi, Ambili S. Menon, Gerard D. O'Connor, Burkhard Fückel, metal, which is dependent on not only the analyte Klaas Nauta, Leo Radom, and Timothy W. Schmidt, Chemical and the metal, but also on the surrounding Science, in press. environment. Furthermore, despite the intense research in SERS, the preparation of reproducibly effective, robust and reusable surfaces (substrates) P66 has been met with significant challenge. In the interests of broadening the scope of SERS Surface-enhanced Raman applications in isoflavone research, we have Spectroscopy of Isoflavones on examined the spectra of isoflavones on alternative Alternative Substrates substrates, selected on the basis of ease of fabrication and reusability: oblique angle Ryo Sekine1, Evan G. Robertson,2 Leone deposition SERS substrates (OADs)3,4 and sol gel Spiccia3, Richard A. Dluhy4, Don McNaughton5 SERS substrates.5 SERS from these substrates 1 Centre for Biospectroscopy, Monash University, Clayton, VIC, are presented and compared to SERS on the Ag 3800, Australia, [email protected] colloids. 2 School of Molecular Sciences, La Trobe University, VIC, 3086, Australia, [email protected] 3 School of Chemistry, Monash University, Clayton, VIC, 3800, Australia, [email protected] 4 Department of Chemistry, The University of Georgia, Athens, GA, USA, [email protected] 5 Centre for Biospectroscopy, Monash University, Clayton, VIC, 3800, Australia, [email protected] Abstract Figure 1. SERS of isoflavones daidzein and formononetin on Ag Isoflavones are naturally occurring chemicals with colloids (black) and OADs (blue). a breadth of potential health effects. As an References anti-oxidant and phytoestrogen, it reduces the risk (1) Karahalil, B. Benefits and Risks of Phytoestrogens. In of cardio-vascular diseases, cancer, osteoporosis Phytoestrogens in Functional Foods; Yildiz, F., Ed.; CRC Press: Boca Raton, 2006. and various postmenopausal symptoms, while (2) Sekine, R.; Vongsvivut, J.; Robertson, E. G.; Spiccia, L.; adverse effects have also been found through its McNaughton, D. J. Phys. Chem. B 2010, 114, 7104. action as an endocrine disruptor.1 We have (3) Chaney, S. B.; Shanmukh, S.; Dluhy, R.; Zhao, Y.-P. Appl. Phys. recently investigated a series of isoflavones using Lett. 2005, 87, 031908. surface-enhanced Raman spectroscopy (SERS), a (4) Driskell, J. D.; Shanmukh, S.; Liu, Y.-J.; Chaney, S. B.; Tang, X.-J.; Zhao, Y.-P.; Dluhy, R. A. J. Phys. Chem. C 2008, 112, 895. technique capable of enormous Raman signal (5) Lee, Y.-H.; Dai, S.; Young, J. P. J. Raman Spectrosc. 1997, 28, enhancements and which overcome the low 635. sensitivity of normal Raman spectroscopy. SERS is achieved by the adsorption of the analyte on roughened metal surfaces or particles, where 145 Poster Presentations Monday 5 December - Session 2

P67 Dynamic Characterisation of Surfaces Using In-Silico Nano- Indentation Lachlan Shaw1, George Yiapanis1, David Henry2, Evan Evans3, Irene Yarovsky2 1 School of Applied Sciences, RMIT University, GPO Box 2476, Vic, 3001 2 School of Chemical and Mathematical Sciences, Murdoch University, South Street, WA, 6150 3 BlueScope Steel Research Laboratories, Islands Rd, Port Adhesion and density obtained during nano- Kembla, NSW, 2505 indentation. Graph shows that variations in Abstract interfacial adhesion are accompanied with changes in the density of the indented material. Physical and chemical aspects of polymer A. Oláh, H. Hillborg, G. J. Vancso, Applied Surface Science 239, surfaces play an important role in interfacial 410 (2005). phenomena and dominate processes such as G. Yiapanis, D. J. Henry, E. Evans, I. Yarovsky, The Journal of adhesion and wettability. However, polymer Physical Chemistry C 111, 6465 (2007). G. Yiapanis, D. J. Henry, E. Evans, I. Yarovsky, The Journal of surfaces often display dynamic characteristics, Physical Chemistry C 114, 478 (2009). which depending on the intended application can have a profound effect on the efficacy of the materials performance. For example, studies have shown that functionalized polymer surfaces tend P68 to recover their native state as a result of CyDNA: A versatile photoswitchable ageing1-2. Here, using force-field Molecular Dynamics we undertake in-silico nano- biopolymer for advanced indentation3 to dynamically study the physical and fluorescence microscopy chemical properties of polymer surfaces and their applications. affects on adhesion. The indenter material chosen represents a primary atmospheric contaminant Darren A. Smith 1,2,*, Philipp Holliger 3, and the surface, a modified crosslinked polyester Cristina Flors 1,* paint coating. During nano-indentation we 1 EaStChem School of Chemistry, University of Edinburgh, Edinburgh, EH9 3JJ, United Kingdom. calculated the adhesion between contaminant and 2 School of Chemistry, University of Melbourne, Melbourne, 3010, surface, and monitored dynamically, the surface Australia. roughness, skewness and density of the polymer 3 MRC Laboratory of Molecular Biology, Cambridge, CB2 0QH, layers (figure) by creation of surface contour maps. United Kingdom. This technique may be applied to any deformable Abstract surface. Our results indicate that surface crosslinking increases the roughness and rigidity CyDNA is the product of the controlled synthesis of the outer layer. In addition, crosslinking also of a DNA fragment with a high density of Cy3 or provides a stable platform for modifiers that would Cy5 dyes incorporated into its structure.[1] This otherwise migrate into the bulk material. However, novel material can be up to 1kb and is constructed nano-indentation of regions with flexible sub- by a modified DNA polymerase that allows surfaces results in slip whereby crosslinkers shift substitution of dC bases by their fluorescent dramatically to the side of the incoming dye-labelled analogue, Cy3- or Cy5-dC. The contaminant resulting in both loss of rigidity and resulting biopolymer displays hundreds of envelopment of contaminant. fluorophores and is brightly coloured and fluorescent. The high dye content can, however, result in dye-dye interactions that affect the overall 146 Poster Presentations Monday 5 December - Session 2

brightness of CyDNA. This may hinder the application of this material in microarray and P69 microfluidic applications. We will present a bulk and single-molecule photophysical study that Computational characterisation of reveals several quenching mechanisms occurring an unusual metallacalix[4]arene in CyDNA, namely, the formation of non- dinitrogen activator fluorescent H-aggregates of the dyes as well as energy hopping and transfer to lower energy, Richard Terrett1, Germán E. Cavigliasso1, non-fluorescent traps. We investigate the optimal Rob Stranger1, B.F. Yates2 substitution patterns to enhance CyDNA 1 Research School of Chemistry, Australian National University, brightness. ACT, 0200, email: [email protected] 2 School of Chemistry, University of Tasmania, Private Bag 75, Furthermore, it has previously been shown that, in Hobart, TAS 7001 the presence of a thiol and an enzymatic oxygen Abstract scavenging system, proximal Cy3 and Cy5 fluorophores form an optical switch.[2] We have The calix[4]arene niobium(III) complex ([L] used this property to transform CyDNA into an Nb–N=N–Nb[L] where [L] = p-tert-butylcalix[4] efficient photoswitchable biopolymer by arene), reported to bind N2 in a μ2–linear dimeric hybridizing complementary single stranded Cy3- capacity and to activate the N–N triple bond to and Cy5-substituted CyDNA. Photoswitching has 1.39 Å, corresponding to the longest N–N bond been applied in localization-based super- known in the end–on coordination mode, was resolution fluorescence microscopy to study subjected to a computational investigation CyDNA topology in nanoscale detail. Moreover, we involving both density functional and wavefunction have used CyDNA photoswitching in Optical based methods to establish the basis for the Lock-in Detection imaging,[3] which is a technique unprecedented level of activation. Replacement of capable of greatly enhancing image contrast in the calix[4]arene ligand with hydroxide or fluorescence microscopy. The combination of methoxide ligands reveals that the organic CyDNA and the above techniques has enormous backbone structure of the calix[4]arene ligand potential in the study of the structure of exerts negligible electronic influence over the metal chromosomes at the nanoscale.[4] centre, serving only to geometrically constrain the coordinating phenoxide groups. A fragment This work was supported by a Universitas21 PhD bonding analysis shows that metal–to–dinitrogen Scholarship and The Royal Society. π* backbonding is the principal Nb–N interaction, References: providing a strong electronic basis for analogy with [1] N. Ramsay et al., J. Am. Chem. Soc. 132 (2010) 5096. other well–characterised three– and four– [2] M. Bates et al., Phys. Rev. Lett. 94 (2005) 108101. coordinate complexes which bind N2 end–on. [3] G. Marriott et al., Proc. Natl. Acad. Sci. U.S.A. 105 (2008) 17789. While the calculated structure of the metallacalix[4] [4] C. Flors, Biopolymers 95 (2011) 290. arene unit is reproduced with high accuracy, as is *Corresponding authors: E-mail: [email protected], also the Nb–Nb separation, the calculated [email protected] equilibrium geometry of the complex under a variety of conditions consistently indicates against a 1.39 Å activation of the N–N bond. Instead, the calculated N–N distances fall within the range 1.26–1.28 Å, a result concordant with closely related three– and four-coordinate μ2–N2 complexes as well as predictions derived from trends in N–N stretching frequency for a number of crystallographically characterized linear N2 activators. A number of potential causes for this bond length discrepancy are explored. 147 Poster Presentations Monday 5 December - Session 2

can be plotted over time and the kinetics of iodine P70 radical recombination can be studied. The experimental setup and findings from this study Recombination of photolytically will be presented in greater detail in this poster. generated iodine in single iodoalkane microdroplets Phillip J. Tracey1, Bartholomew S. Vaughn1, P71 Adam J. Trevitt1 Symmetry, Pseudo-symmetry and 1 School of Chemistry, University of Wollongong, NSW, 2522 [email protected] Evolution in Protein Structures Abstract Donald G Vanselow1 1 nativeproteins.blogspot.com 54 Greenways Rd., Glen Waverley Chemistry occurring at the liquid/air interface of VIC 3150, Australia. [email protected] single microdroplets is important in chemical systems such as fuel sprays and aerosols. To Abstract explore this chemistry we have developed an The principles of Evolution and Natural Selection experimental setup probe physical and chemical are applied to the existence of symmetry in changes in single microdroplets by combining tetrameric proteins and the presence of pseudo- optical cavity enhancement effects with Raman symmetry within protein subunits. The probability spectroscopy. As a preliminary demonstration of that protein symmetry is shaped by these the instrumentations capabilities we have principles is shown to be very useful in guiding the investigated the recombination of iodine radicals computer-assisted assembly (docking) of the generated within single microdroplets using cavity subunits of tetrameric proteins. Without this enhanced Raman spectroscopy (CERS). guidance the large number of degrees of freedom The instrument consists of a three-laser setup and involved in simultaneously docking four subunits a drop-on-demand droplet generator. Single would render the docking process impossible. The microdroplets are formed and free fall, first passing pseudo-symmetry of α and β barrels is helpful in through a CW He:Ne laser (λ = 632 nm) whose orientating them relative to the rest of the protein, scatter provides a trigger signal for the other two especially when the active site location is not lasers in the setup. A pulsed Nd:YAG UV laser (λ = known. Examples will be shown from the 266 nm) irradiates the droplet to initiate photolysis. neuraminidases, galactose oxidase, Another pulsed Nd:YAG laser (λ = 532 nm) is used dihydrodipicolinate synthase (DHDPS), and to perform Raman spectroscopy, enhanced by hemoglobin [1], where the tetramers [2] have been cavity resonance effects within the microdroplets. assembled with help from symmetry and pseudo-symmetry. In the case of hemoglobin, pseudo-symmetry gives rise to possible “quaternary isomers” which may explain the mechanism of the pH dependence of oxygen binding [1]. The shapes of these tetramers also conform with UV laser photolysis of iodoalkanes results in the the physics of catalysis and binding described in liberation of iodine radicals, which subsequently 2002 [3]. combine to form molecular iodine over the Refs: timescale of hundreds of nanoseconds. Formation [1] The data-base of native protein structures is at www. of I2 within the droplets quenches the cavity nativeproteins.net76.net/gallery/index.htm Papers describing the structures and discussing related issues are enhanced Raman, as the iodine population grows at http://nativeproteins.blogspot.com until such a point that no signal is observed. By controlling the delay between UV photolysis and Both sites are maintained by the author. [2] Vanselow, D. G. 2008. Haemoglobin Revisited. WATOC 2008 Raman acquisition, the decrease in Raman signal Poster No. 321. http://posters.f1000.com/P1181 [3] Vanselow, D. G. 2002. Role of constraint in catalysis and high-affinity binding by proteins, Biophys. J. 82: 2293–2303. 148 Poster Presentations Monday 5 December - Session 2

P72 Single Microdroplet Laser Spectroscopy Bartholomew S. Vaughn1, Phillip J. Tracey1, Adam J. Trevitt1. 1 School of Chemistry, University of Wollongong, NSW 2522 [email protected] Abstract The chemistry that occurs at the surface of single microdroplets plays an important role in various chemical systems, such as fuel sprays and P73 atmospheric aerosols. These surface processes affect how these systems evolve chemically. This Molecular Dynamics of Curcumin poster will outline the development of a technique and Linked Cyclodextrin Dimers that uses cavity enhanced Raman on single microdroplets in order to probe the boundary Samuel J. Wallace1, David M. Huang2, region of single microdroplets. Takaaki Harada,3 Tak W. Kee4 1 University of Adelaide, North Terrace, South Australia, 5005, The experimental setup uses a piezo-activated [email protected] on-demand microdroplet generator to produce a 2 University of Adelaide, North Terrace, South Australia, 5005, stable droplet stream – as we will demonstrate. [email protected] 3 University of Adelaide, North Terrace, South Australia, 5005, Once the droplets are formed they free-fall, where [email protected] they cross a continuous He:Ne laser. The light 4 University of Adelaide, North Terrace, South Australia, 5005, scattered off the droplet is collected to trigger a [email protected] pulsed Nd:YAG laser operating at 532 nm, which Abstract serves as the Raman probe laser. The scattered light from the droplet is collected and focused into Curcumin, which is a naturally occurring a Czerny-Turner spectrometer equipped with a compound known to have a wide range of CCD. In this way a single laser shot hits a single medicinal properties, including anti-cancer, droplet producing a one spectrum. The droplet anti-oxidant and wound healing, is a biomolecule Raman spectra are dominated by cavity modes of particular interest.1-3 The bioavailability of that are dependent on the droplet size and curcumin however, is limited by its solubility and refractive index. Monitoring these peak positions in stability in the aqueous environments.4 The the spectra allows us to sensitively track the delivery of curcumin effectively in vivo requires droplet size. stabilisation in a host medium. Various strategies to resolve the stabilisation issues have been The setup was tested using water as a liquid to attempted with micelles, nanoparticles and master the techniques of reproducible droplet cyclodextrins.5-8 Cyclodextrins are cyclic generation, as well as optimising the optical oligosaccharides with a hydrophobic interior and arrangement. This was extended to probe droplets hydrophilic exterior which provide an ideal composed of squalane, squalene and biodiesel environment for the stabilisation of curcumin. fuels including methyl esters. The Raman spectra Recently, our group has used linked -cyclodextrin contained C-H stretch vibrational band, as well as dimers to enhance the stability of curcumin by a C=C stretch in certain molecules. Interestingly the factor of at least 700.6 C=O band was not observed in the methyl ester droplets. This poster will discuss the experimental The work presented here uses molecular configuration and findings in greater detail. dynamics simulations running NAMD and using the Generalised Amber Force Field to determine 149 Poster Presentations Monday 5 December - Session 2

the binding constants and free energy of binding behaviour. of curcumin to linked -cyclodextrin dimers.9,10 1 Ravoo et al. Angew. Chem. Int Ed. 2010, 49, 7340-7345 The simulation results are compared with experimental results. (1) Masuda, T.; Jitoe, A.; Isobe, J.; Nakatani, N.; Yonemori, S. P75 Phytochemistry 1993, 32, 1557. (2) Piper, J. T.; Singhal, S. S.; Salameh, M. S.; Torman, R. T.; Modelling Cellulase Activity upon Awasthi, Y. C.; Awasthi, S. Int. J. Biochem. Cell Biol. 1998, 30, 445. Cellulose Surfaces using Cellular (3) Sidhu, G. S.; Manni, H.; Gaddipati, J. P.; Singh, A. K.; Seth, P.; Banaudha, K. K.; Patnaik, G. K.; Maheshwari, R. K. Wound Automata Repair and Regeneration 1999, 7, 362. 1 2 (4) Wang, Y. J.; Pan, M. H.; Cheng, A. L.; Lin, L. I.; Ho, Y. S.; Hsieh, Andrew C. Warden , Bryce A. Little , 1 C. Y.; Lin, J. K. J. Pharm. Biomed. Anal. 1997, 15, 1867. Victoria S. Haritos (5) Aggarwal, B. B.; Anand, P.; Nair, H. B.; Sung, B. K.; 1 CSIRO Ecosystem Sciences, Clunies Ross St, Acton, Canberra, Kunnumakkara, A. B.; Yadav, V. R.; Tekmal, R. R. Biochem. ACT, 2601 Pharmacol. 2010, 79, 330. 2 CSIRO Livestock Industries, Queensland Biosciences Precinct, (6) Kee, T. W.; Harada, T.; Pham, D. T.; Leung, M. H. M.; Huy, T. N.; 306 Carmody Road, St. Lucia, QLD, 4067 Lincoln, S. F.; Easton, C. J. J. Phys. Chem. B 2011, 115, 1268. (7) Kee, T. W.; Leung, M. H. M.; Colangelo, H. Langmuir 2008, 24, Abstract 5672. With increasing emphasis on energy (8) Tonnesen, H. H.; Masson, M.; Loftsson, T. Int. J. Pharm. 2002, 244, 127. independence and the growing concern over finite (9) Schulten, K.; Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; petroleum reserves, attention has turned to Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kale, L. J. biomass as a potential feedstock with which to Comput. Chem. 2005, 26, 1781. produce a significant proportion of the world’s (10) Wang, J. M.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2005, 26, 114. liquid fuels. Lignocellulose is an abundant, renewable raw material that contains cellulose, a component that has the potential to replace oil as a starting material for the production of transport P74 fuels. De novo Structure prediction of The saccharification of cellulose, breaking the Peptide Based Biomimetic polymer into monosaccharides, yields glucose Carbohydrate Receptors which can undergo microbial fermentation to biofuels such as ethanol and butanol, or be used Mark Waller1 as a feedstock for the production of lipids and 1 Organic Chemistry Institute, University of Münster, chemicals. Achieving efficient saccharification from Corrensstraße 40, D-48149 Münster, Germany complex biomass is challenging, and one of the Abstract main factors impeding the commercialisation of the biochemical method of cellulosic fuels and Carbohydrate recognition poses a remarkable chemicals production. challenge within host-guest chemistry. In a recent study1, cyclic oligopeptides consisting of two Cellulase enzymes used to break down cellulose Cys-His-Cys tripeptide fragments were found to into fermentable sugars are of several different be able to selectively bind N-acetyl neuraminic types (generally, cellobiohydrolase I, acid (NANA) with an unprecedented high binding cellobiohydrolase II, endoglucanase and constant. Experimentally, a HisHis:NANA ratio of β-glucosidase) that perform different functions. 1:2 was observed to exhibit strong cooperative They form a complex, interacting network between binding. Herein we applied a meta-optimization themselves, soluble hydrolysis product molecules strategy employing a multi-tiered SE, DFT and (both substrates and inhibitors) and the solid QM/MM to elucidate possible candidate cellulose substrate. Most models produced to date structures. We carefully compare and contrast our use solution-phase kinetics to describe overall models to determine the origins of this cooperative cellulase activity. We have taken a 2-phase approach whereby the solution chemistry is 150 Poster Presentations Monday 5 December - Session 2

modelled using traditional Michaelis-Menten skin of Australian tree frogs that acts against Gram kinetics and the solid phase activity is described positive bacteria. The secondary structure of using cellular automata. maculatin 1.1 was determined by circular dichroism spectroscopy in dispersions of Cellulase4D is a general purpose model with unilamellar vesicles and oriented bilayers using a which various behaviours of many individual range of phospholipids. For neutral enzymes on the cellulose surface can be phosphatidylcholine (PC), unlike anionic examined. These include adsorption strength, phospholipids, the magnitude of the peptide mobility on the surface, crowding or jamming and interactions was dependent on the constituent adsorption probability. In addition, the model acyl chain length and degree of saturation. incorporates solution phase behaviours described Oriented circular dichroism (OCD) data indicated with commonly used parameters such as kcat, Km that helical structure was likely promoted by and Ki. We have incorporated a graphical user peptide insertion into the hydrophobic core of PC interface with which the various parameters can bilayers. The addition of cholesterol (30% mol/mol) be altered, real-time plotting of the production of tended to decrease the membrane interaction of hydrolysis products such as glucose, cellobiose the peptide. OCD spectra of maculatin 1.1 with and higher polysaccharides, and a 3D anionic lipid membranes, such as negatively representation of the cellulose and enzymes that charge phosphatidylglycerol (PG), indicated that can be manipulated by the user as the simulation the peptide was locked onto the membrane progresses. surface due to electrostatic interactions. We will present the results from simulations aimed Furthermore, increasing the membrane curvature at unravelling the effects of crowding, adsorption by using small unilamellar vesicles reduced the strength and reaction rates, and discuss the proportion of helical structure in all systems by possible implications for the tuning of properties of ~10%. Clearly, lipid chain length and saturation the individual cellulase components through strongly influenced the peptide interactions with enzyme engineering. phospholipid membranes. Dye release experiments are being performed to determine the AMP mechanism and further experiments with P76 binary lipid mixtures are underway. Preliminary data has indicated that increasing the proportions Lipid Composition Regulates the of phosphatidylethanolamine (PE) in either PE/PC Conformation and Insertion of the or PE/PG consistently reduced the helical content of maculatin 1.1 and may relate to the lack of Antimicrobial Peptide Maculatin 1.1 activity with Gram negative bacteria. Thomas Whitwell1, Marc-Antoine Sani1, Frances Separovic1 1 School of Chemistry, Bio21 Institute, University of Melbourne, P77 VIC 3010 Abstract The Quokka Small Angle Neutron The effect of the lipid composition of biological Scattering Instrument at OPAL membranes on antimicrobial peptide (AMP) K. Wood1, C. J. Garvey1, E. P. Gilbert1 structure needs to be understood to rationalise 1 Bragg Institute, Australian Nuclear Science and Technology AMP activity. The affinity of AMPs for anionic lipid Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, membranes is well reported, but this has often Australia been determined using dimyristoyl (tetradecyl) Abstract chain phospholipid bilayers. In this study, we highlight the importance of lipid chain length and Quokka is a 40 metre small angle neutron saturation on AMP secondary structure. Maculatin scattering instrument installed on the cold source 1.1 is a 21 residue cationic AMP secreted from the of the OPAL research reactor operated by ANSTO. Small angle scattering is a powerful technique for 151 Poster Presentations Monday 5 December - Session 2

looking at the structures of objects on the of the protein on the surface of the merozoite is nanoscale (1-10nm), such as polymers, bio- unknown. Determination of this structure would macromolecules, ceramics, emulsions etc… Both lead to a better understanding of the way in which small angle neutron and x-ray scattering MSP2 interacts with the immune system. instruments are accessible at the Bragg Institute Molecular dynamics simulations of the N-terminal through a peer-reviewed proposal system. One of and C-terminal regions of MSP2 have been carried the main advantages of neutrons over x-rays is the out to determine the structures of N-terminal and possibility to design experiments making use of C-terminal regions of MSP2. the large difference in neutron scattering cross MSP2 contains conserved N-terminal and section between hydrogen and its heavier isotope C-terminal sequences flanking a central variable deuterium. region. Although highly polymorphic all MSP2 In addition to the standard 20-position automatic alleles can be grouped into two families, 3D7 and sample changer, a wide range of sample FC27. Models of the first 31 residues, including the environment equipment is available for use on the full conserved N-terminal domain (25 residues) of beamline including a rheometer, rapid heat/ both 3D7 and FC27 MSP2 were built in an quench cell and a stop-flow mixing cell. alpha-helical conformation, as experimental evidence suggests that the N-terminal regions The capabilities and performance of Quokka will show a helical propensity (1). Molecular dynamics be presented, along with highlights from recent simulations were carried out under a variety of experiments. conditions: in solution, with micelles, and in a Quokka will be available for beamtime requests in membrane environment, to observe and compare March 2012 through the Bragg Institute portal the helicity of the two peptides. Replica exchange https://neutron.ansto.gov.au/Bragg/proposal/ molecular dynamics simulations have also been index.jsp. It is also possible to submit proposals for used, allowing the peptides to sample a larger chemical and biological deuteration through the conformational space to aid in structure definition. same portal. Molecular dynamics simulations of the GPI- anchored and free C-terminal region of MSP2 (MSP2193-228) in a membrane environment have P78 also been carried out evaluate if the GPI-anchor modifies the conformation of this region of the Structure, dynamics and interactions protein (2). of malaria surface antigens REFERENCES 1. Zhang, X., Perugini, M. A., Yao, S., Adda, C. G., Murphy, V. J., Tessa R. Young1, David K. Chalmers1, Low, A., Anders, R. F., and Norton, R. S. (2008) Solution Christopher A. MacRaild1, Marie O. Pedersen1, conformation, backbone dynamics and lipid interactions of the 2 1 intrinsically unstructured malaria surface protein MSP2., J Mol Robin F. Anders , Raymond S. Norton Biol 379, 105-121. 1 Monash Institute of Pharmaceutical Sciences, Monash 2. Adda, C. G., Murphy, V. J., Sunde, M., Waddington, L. J., University, 381 Royal Parade, Parkville 3052, Australia Schloegel, J., Talbo, G. H., Vingas, K., Kienzle, V., Masciantonio, 2 Department of Biochemistry, La Trobe University, Bundoora, R., Howlett, G. J., Hodder, A. N., Foley, M., and Anders, R. F. VIC 3086, Australia (2009) Plasmodium falciparum merozoite surface protein 2 is unstructured and forms amyloid-like fibrils, Mol Biochem Abstract Parasitol 166, 159-171. Merozoite surface protein 2 (MSP2) is one of the most abundant antigens presented on the surface of the blood stage malaria parasite, Plasmodium falciparum, and thus a leading malaria vaccine candidate. MSP2 is anchored to the parasite membrane by a C-terminal glycosylphosphatidylinositol (GPI) moiety, it is highly disordered in solution and the conformation 152 Poster Presentations Monday 5 December - Session 2

double bond positions. [1]. While this has proven to P79 be a powerful analytical approach it requires an expensive high-concentration ozone generator New insights into the chemical and a specifically modified mass spectrometer. reactivity of the deazaflavin cofactor Interestingly, ambient ozone - present in the F420 through quantum chemical troposphere within urban environments - has calculations. previously been identified as a source of oxidation when samples are left in the ambient laboratory Peng Yuan1, Junming Ho1, Colin J. Jackson1, environment [2] . In this study the surface analysis Michelle L. Coote1 technique Desorption Electrospray Ionization Mass 1 Research School of Chemistry, Australian National University, Spectrometry (DESI-MS) is used to investigate the ACT, 0200, [email protected] reaction of ambient ozone with unsaturated Abstract phospholipids deposited onto Teflon and silica TLC plates. Products originating from ozonolysis of The deazaflavin enzyme cofactor F420 is only the deposited lipids can be observed after only 5 found in certain bacterial lineages, such as minutes following deposition and allow the Mycobacterium tuberculosis, and not in higher assignment of the double bond positions within organisms. Recent studies have shown it to be the parent lipid. This work describes the powerful involved in a range of redox reactions, including combination of DESI-MS and TLC in allowing both the degradation of environmental toxins and the the lipid composition and double bond positions activation of pro-drugs. However, we lack a within lipids to be rapidly investigated simply by detailed understanding of its chemical reactivity exposing the sample to the ambient laboratory and its role in catalysis. To address this, we environment prior to analysis, thus negating the describe the application of quantum chemistry need for expensive ozone generators. calculations to probe the reaction mechanism of References F420 and its substrates. This approach has the [1] Thomas, M. C., Mitchell, T. W., Harman, D. G., Deeley, J. M., potential to shed light on the role of this cofactor, Nealon, J. R., Blanksby, S. J. Ozone-Induced Dissociation: and the enzymes that utilize it, in a range of Elucidation of Double Bond Position within Mass-Selected Lipid Ions. Anal. Chem. 2007, 80, 303. important processes including detoxification and [2] Cohen, S. L. Ozone in Ambient Air as a Source of Adventitious drug metabolism. Oxidation. A Mass Spectrometric Study. Anal. Chem. 2006, 78, 4352.

P80 P81 Utilization of Ambient Ozone for Thioflavin T and its derivatives: Determining Double Bond Positions Revealing their spectroscopic in Unsaturated Lipids properties in the absence and Shane R. Ellis1, Marc in het Panhuis2, Todd presence of insulin amyloid fibrils W. Mitchell3, Stephen J. Blanksby1, Eric H.-L. Chen 1, Jack C.-C. Hsu 1, Frederick 1 ARC Centre of Excellence for Free Radical Chemistry and 1 2 1 Biotechnology, School of Chemistry, University of Wollongong, Y. Luh , T.-S. Lim , Rita P.-Y. Chen Wollongong, NSW, 2522 1 Institute of Biological Chemistry, Academia Sinica, Taipei, 11529, 2 School of Chemistry, University of Wollongong, Wollongong, Taiwan NSW, 2522 2 Department of Physics, Tunghai University, Taichung 407, Taiwan 3 School of Health Sciences, University of Wollongong, Wollongong, Abstract Abstract Thioflavin T (ThT) is a common tool for diagnostics Previously our group has reported the reaction of of the amyloid fibril formation. Pure ThT has a ozone with ionized lipids within the confines of an strong absorption peak centered at 412 nm and ion-trap mass spectrometer for the elucidation of low fluorescence emission at 479 nm while excited 153 at 412 nm. While binding with amyloid fibrils, the ThT/amyloid complex emits strong fluorescence at ...... 487 nm while excited at 442 nm, making ThT fluorescence assay is the most common and ...... sensitive technique in monitoring amyloid fibril ...... formation. Pervious researches suggested that the strong fluorescence emission at 487 nm is ...... contributed from amyloids binding with ThT dimer ...... and that ThT monomer causes a weak absorption at ~330 nm and an emission band at 450 nm while ...... excited at 330 nm. In this work, we found that ThT ...... is prone to be modified and three derivatives are formed when ThT is dissolved in solution or upon ...... UV irradiation. These three derivatives are purified ...... by high performance liquid chromatography and ...... characterized by mass spectroscopy and nuclear magnetic resonance. The spectroscopic ...... properties of pure ThT and its three derivatives ...... were carefully examined and compared. Our results suggested that the emission peak at 450 ...... nm which has been reported previously might be ...... resulted from one oxidized ThT derivative but not ThT monomer...... Notes ...... 154 Conference Sponsors

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The organising committee of BioPhysChem 2011 would like to thank the following sponsors and exhibitors for their generous support.

Gold Sponsors University of Wollongong The University of Wollongong School of Chemistry has active research programs in both pure and applied chemistry, with the recent ERA assessment highlighting the quality and breadth of chemical research carried out. Major research areas include targeted drug discovery, design and synthesis, biological chemistry, use of mass spectrometry to study both biological and chemical systems, atmospheric chemistry, food chemistry, free radical chemistry, laser chemistry, analytical and environmental chemistry, nanomaterials and intelligent polymers. Undergraduate programs include a Bachelor of Medicinal Chemistry and Bachelor of Nanotechnology alongside the Bachelor of Science. Whether you are interested in research, teaching and learning or just plain curious about Chemistry, the School of Chemistry has something to offer.

ARC Centre of Excellence for Free Radical Chemistry and Biotechnology The ARC Centre of Excellence for Free Radical Chemistry and Biotechnology is home to over 140 researchers, drawing together a unique grouping of fundamental chemists, medicinal chemists, biochemists, biologists and materials scientists dedicated to the understanding and application of free radical chemistry. The Centre's research program is broad, encompassing aspects of free radical chemistry and biotechnology from the fundamental to the applied. Its interdisciplinary approach has and will continue to provide significant advancements in areas such as: pharmaceuticals, custom-designed plastics, new technology for the preservation of paints, plastics and culturally significant artwork, the characterisation of free radicals in the atmosphere and their affect on health, and "virtual laboratory" free radical chemistry using supercomputers. The Centre's research activities can be divided into eight research areas: Fundamental Radical Chemistry, Good Health & Preventing Disease, Radicals in the Environment, Radicals in Materials Technology, Kinetics & Mechanisms Facility, Pain & Inflammation, Surface Coatings, Climate Change & Energy and Biotechnology http://www.freeradical.org.au/ 156 Conference Sponsors

Name badge Sponsor NewSpec specialises in the sales and service of high-end scientific research equipment manufactured by leading international companies including: • Bruker Nano (formerly Veeco Metrology products) • Newport Corporation • Spectra-Physics Lasers • Fischer-Cripps Laboratories NewSpec’s comprehensive product portfolio includes: • Scanning Probe & Atomic Force Microscopes • Surface Profilers; Confocal, Optical & Stylus models • Nano Indentation Systems • Desktop TEM/SEM systems • Lasers, Solar Simulators & Light Sources • Optical Tables & Vibration Isolation Systems • Spectroscopy, Radiometers & Optical Measurement Systems • Optics & Mechanics • Motorised & Manual Positioning Systems Contact details: Neil McMahon Tel: 08 8463 1967 Fax: 08 8410 8816 [email protected] www.newspec.com.au 134 Gilbert Street, Adelaide, South Australia, 5000

Computation Chemistry Workshop Sponsor Smart Infrastructure Facility The Australian community has an expectation that our cities and regions benefit from long term, holistic and strategically planned infrastructure. To address this matter of national significance the Australian Government, NSW Government and University of Wollongong partnered to establish the SMART Infrastructure Facility with $62 million in funding. The purpose of SMART is to develop a new branch of research called ‘integrated infrastructure planning and management’. Our mission is to generate, publish and disseminate ideas that support greater understanding of the interconnection and interdependencies of infrastructure. SMART stands for ‘Simulation, Modeling, Analysis, Research and Teaching’ and our work approach is multidisciplinary and collaborative. SMART has established Australia’s first Professorial chairs in infrastructure governance, infrastructure systems, infrastructure modelling and simulation, and appointed a professor of infrastructure economics. A modern and sustainable, purpose built, four storey facility has been developed at the University of Wollongong campus housing 30 integrated laboratories, simulation and modelling hub, rail logistics research centre and 200 higher degree research students. SMART is one of the largest facilities of its type in the world. http://smart.uow.edu.au/ 157 Conference Sponsors

Keynote Speaker Sponsor ARC Centre of Excellence for Electromaterials Science The Australian Research Council (ARC) Centre of Excellence for Electromaterials Science (ACES) comprises currently of six research organisations, whose common goal is to explore electromaterials and how they can be applied to the way we live. Established in 2005, ACES expands on the research program of the ARC Centre for Nanostructured Electromaterials and draws together researchers from a range of disciplines, including biologists, clinicians, chemists, physicists and engineers. The ARC Centre of Excellence for Electromaterials Science aims to: • Expand upon our reputation in electromaterials science and to see the centre recognised as a world leader in the area. • Explore the science of nanomaterials having an electron or charge transfer functionality; to prepare such nanomaterials, study and develop theories for their behaviour and exploit these new behaviours in a number of selected applications. Our specific objectives are: • To create new nanostructured electrode materials based on organic materials such as inherently conductive polymers (ICPs), carbon nanotubes, fullerenes or hybrid nanocomposites containing them. • To develop and apply theory and computer modelling techniques in order to understand structure and transport behaviour of nanocomponents and nano-assemblies. • To determine the effect of nanostructure on ion transport as relates to ionic conductivity in solids and ionic liquids. • To apply this knowledge and fabrication protocols to deliver greatly enhanced performance for energy conversion/storage systems and novel energy transfer systems in bioapplications.

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Trade Exhibitors ATA Scientific ATA Scientific specialises in sales, support and service for a range of specialised analytical instruments. Our suite of products is focused in the areas of Biotechnology, Particle Sciences and Spectroscopy. Some of our innovative suppliers and instruments include: Malvern Particle size, particle shape, zeta potential, molecular weight, rheological properties and advanced SEC/GPC chromatography solutions Q-Sense Sensors for bio-surface structure and thin film interactions BioNavis SPR Navi 200A - low cost, high sensitivity Surface Plasmon Resonance (SPR) Attension Surface tension and Contact angle measurement KSV NIMA Instruments for Thin film fabrication and characterisation Jasco Advanced Spectroscopy and Chromatography solutions www.atascientific.com.au ATA Scientific, PO Box 2172, Taren Point, NSW, 2229 [email protected] Tel: (02) 9541 3500 Fax: (02) 9525 7166 facebook: www.facebook.com/ATAScientific

Bio Scientific Australia Service to Science since 1972, BIOSCIENTIFIC PTY. LTD., provides Life Science Researchers with a comprehensive range of specialty chemicals, antibodies, stem cell products, cytokines, fluorescent reagents, radiolabelled products, peptides and bio & organic chemicals. BioScientific continues to source the best quality and guaranteed products. www.biosci.com.au 1300 BIOSCI ( 246724 )

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eDAQ eDAQ is a Sydney based company that manufactures and distributes a range of electrochemical instrumentation including: • high resolution INPHAZE electrical impedance spectrometers for surface and membrane studies • SDx Tethered Membrane systems for the examination of membrane ion channels • eDAQ potentiostats for voltammetric and similar experiments • eDAQ contactless conductivity detectors for capillary electrophoresis and ion chromatography • low cost eDAQ isoPods for monitoring of pH, conductivity, dissolved oxygen, amperometric sensors, etc. as well as e-corder data acquisition systems for general purpose signal monitoring. eDAQ Pty Ltd 6 Doig Avenue, Denistone East, NSW 2112, Australia Phone: +61 2 9807 8855 Fax: +61 2 9807 8844 Email: [email protected] http://www.edaq.com

GE Healthcare GE Healthcare Life Sciences’ purpose is to help make the world healthier through imaginative science. Our broad laboratory instrument portfolio offers advanced technologies for protein purification, drug discovery, biomolecular interaction, stability parameters and cellular analysis. Iconic brands as AKTA, Biacore, Microcal, Fuji, Typhoon and IN-Cell ultimately enable researchers to gain deeper insights into protein activity and function, cell biology and how potential drugs work. With a host of consumables available through distribution partners, your research needs are all consolidated at the one place. Our goal is to enable Australian scientists to discover, develop and produce therapeutics to prevent, diagnose, treat and cure disease. For further information please contact: GE Healthcare Australia Pty Limited Phone: 1800 150 522 Fax: 1300 434 232 Email : [email protected]

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Lastek Lastek’s scientific staff form a key group of experienced scientists representing a broad range of companies offering state of the art equipment, and supporting cutting edge technologies. Based on the Thebarton campus of Adelaide University, Lastek has been supporting the Australian research market for the past 23 years. Areas of expertise extend from laser excitation sources through to photon sensitive detectors for routine microscopy and complex spectroscopic applications alike. Key installations include multi-photon and higher order harmonic microscopes, Raman spectroscopy for the analysis of biological samples, and time correlated single photon counting fluorescence spectroscopy. http://www.lastek.com.au/

Mettler Toledo Compliance, traceability, consistency, and reliability of measurement data are primary concerns in the fields of academia and research. METTLER TOLEDO's solutions cover the basic measurement needs in all scientific work, and can be expanded into automated solutions. METTLER TOLEDO instruments are used in research, scientific and quality control labs among many others, in the pharmaceutical, chemical, food and cosmetics industries. Our scope of solutions range from standard laboratory equipment such as balances, pipettes and pH meters, through titrators, instruments for thermal analysis, melting point and density meters, to solutions for the field of automated chemistry www.mt.com

NewSpec specialises in the sales and service of high-end scientific research equipment manufactured by leading international companies including: • Bruker Nano (formerly Veeco Metrology products) • Newport Corporation • Spectra-Physics Lasers • Fischer-Cripps Laboratories NewSpec’s comprehensive product portfolio includes: • Scanning Probe & Atomic Force Microscopes • Surface Profilers; Confocal, Optical & Stylus models • Nano Indentation Systems • Desktop TEM/SEM systems • Lasers, Solar Simulators & Light Sources • Optical Tables & Vibration Isolation Systems • Spectroscopy, Radiometers & Optical Measurement Systems • Optics & Mechanics • Motorised & Manual Positioning Systems Contact details: Neil McMahon Tel: 08 8463 1967 Fax: 08 8410 8816 [email protected] www.newspec.com.au 134 Gilbert Street, Adelaide, South Australia, 5000 161 Conference Sponsors

Perkin Elmer A healthier future starts with the work we do today At PerkinElmer, we design, manufacture and deliver advanced technology solutions that address the world's most critical health and safety concerns, including maternal and fetal health, clean water and air, and safe food and toys. Our expertise combines science, innovation and a culture of operational excellence to offer our customers technology services and support that improve the quality of people's lives worldwide. Our work in environmental health improves the quality and sustainability of our environment, and the security of people in the places where we live, work and play. This includes providing the analytical instrumentation, and lighting and sensor technologies and services that ensure clean air and water; safe food and consumer products; and efficient, renewable energy - the essential components of a healthier, safer today and tomorrow. www.perkinelmer.com.au

Scitech SciTech Pty Ltd established in 1989, offers a complete range of innovative products in the fields of Nanotechnology, Spectroscopy, Imaging and Microscopy. Some of the latest key product developments include: • The Nanowizard 3 from JPK Instruments; a high resolution and highly flexible AFM designed for both Life Science and NanoScience applications. • The JPK NanoTracker, an Optical Tweezer system which can track particles in 3D space and measure interactive forces between particles down to picoNewtons. • For Researchers with ideas larger than their budget we offer the new ultra low cost “TT-AFM” Atomic force microscope. • NanoIR combines AFM with IR spectroscopy and temperature measurement, with a resolution of 100 nm! • The Nanoink NLP2000 and DPN5000, DPN instruments for Nanofabrication applications. Features include multiplexing capability, fast prototyping and the ability to print a variety of protein inks with dot sizes from 100 nm – 10 um, • CellZscope from NanoAnalytics measures the impedance of barrier-forming cell cultures grown on permeable membranes. • The Till iMic, a compact inverted DIGITAL microscope for high end microscopy applications. The iMic is very compact, offers greater stability, versatility, increased light throughput and faster operating speeds compared to a conventional inverted microscope. 162 Conference Sponsors

• Featuring also the Andor range of CCD, EMCCD, InGas and sCMOS cameras for spectroscopy and high end Microscopy, Super Resolution and confocal applications. Andor also offers the Revolution XD and DSD spinning disk confocal systems. For Further information Contact Christian Loebbe : 0400 440 426 [email protected] Con Sapounas: 0400 440 499 [email protected] Lino Montuno: 0400 440 488 [email protected]

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