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Dealloyed Pt Core-Shell Nanoparticles
The Strem Product Line OUR LINE OF RESEARCH CHEMICALS Custom Synthesis Biocatalysts & Organocatalysts Electronic Grade Chemicals cGMP Facilities Fullerenes High Purity Inorganics & Alkali Metals FDA Inspected Ionic Liquids Ligands & Chiral Ligands Drug Master Files Metal Acetates & Carbonates Metal Alkoxides & beta-Diketonates Complete Documentation Metal Alkyls & Alkylamides Metal Carbonyls & Derivatives Metal Catalysts & Chiral Catalysts Metal Foils, Wires, Powders & Elements Metal Halides, Hydrides & Deuterides Metal Oxides, Nitrates, Chalcogenides Metal Scavengers Metallocenes Nanomaterials Organofluorines Organometallics Organophosphines & Arsines Porphines & Phthalocyanines Precious Metal & Rare Earth Chemicals Volatile Precursors for MOCVD, CVD & ALD Strem Chemicals, Inc. Strem Chemicals, Inc. 7 Mulliken Way 15, rue de l’Atome Dexter Industrial Park Zone Industrielle Newburyport, MA 01950-4098 F-67800 BISCHHEIM (France) U.S.A. Tel.: +33 (0) 3 88 62 52 60 Fax: +33 (0) 3 88 62 26 81 Office Tel: (978) 499-1600 Email: [email protected] Office Fax: (978) 465-3104 Toll-free (U.S. & Canada) Strem Chemicals, Inc. Tel: (800) 647-8736 Postfach 1215 Fax: (800) 517-8736 D-77672 KEHL, Germany Tel.: +49 (0) 7851 75879 Dealloyed Pt core-shell nanoparticles: Email: [email protected] Fax: +33 (0) 3 88 62 26 81 Active and durable electrocatalysts for low-temperature Email: [email protected] www.strem.com Polymer Electrolyte Membrane Fuel Cells (PEMFCs) Strem Chemicals UK, Ltd. by Professor Dr. Peter Strasser An Independent Distributor of Strem Chemicals Products Newton Hall, Town Street Strem Chemicals Chemist Finds Newton, Cambridge, CB22 7ZE, UK Tel.: +44 (0)1223 873 028 New Way to Drive to Work Fax: +44 (0)1223 870 207 by Dr. -
Introducing ONETEP: Linear-Scaling Density Functional Simulations on Parallel Computers Chris-Kriton Skylaris,A) Peter D
THE JOURNAL OF CHEMICAL PHYSICS 122, 084119 ͑2005͒ Introducing ONETEP: Linear-scaling density functional simulations on parallel computers Chris-Kriton Skylaris,a) Peter D. Haynes, Arash A. Mostofi, and Mike C. Payne Theory of Condensed Matter, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom ͑Received 29 September 2004; accepted 4 November 2004; published online 23 February 2005͒ We present ONETEP ͑order-N electronic total energy package͒, a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number of processors. ONETEP is based on our reformulation of the plane wave pseudopotential method which exploits the electronic localization that is inherent in systems with a nonvanishing band gap. We summarize the theoretical developments that enable the direct optimization of strictly localized quantities expressed in terms of a delocalized plane wave basis. These same localized quantities lead us to a physical way of dividing the computational effort among many processors to allow calculations to be performed efficiently on parallel supercomputers. We show with examples that ONETEP achieves excellent speedups with increasing numbers of processors and confirm that the time taken by ONETEP as a function of increasing number of atoms for a given number of processors is indeed linear. What distinguishes our approach is that the localization is achieved in a controlled and mathematically consistent manner so that ONETEP obtains the same accuracy as conventional cubic-scaling plane wave approaches and offers fast and stable convergence. We expect that calculations with ONETEP have the potential to provide quantitative theoretical predictions for problems involving thousands of atoms such as those often encountered in nanoscience and biophysics. -
Natural Bond Orbital Analysis in the ONETEP Code: Applications to Large Protein Systems Louis P
WWW.C-CHEM.ORG FULL PAPER Natural Bond Orbital Analysis in the ONETEP Code: Applications to Large Protein Systems Louis P. Lee,*[a] Daniel J. Cole,[a] Mike C. Payne,[a] and Chris-Kriton Skylaris[b] First principles electronic structure calculations are typically Generalized Wannier Functions of ONETEP to natural atomic performed in terms of molecular orbitals (or bands), providing a orbitals, NBO analysis can be performed within a localized straightforward theoretical avenue for approximations of region in such a way that ensures the results are identical to an increasing sophistication, but do not usually provide any analysis on the full system. We demonstrate the capabilities of qualitative chemical information about the system. We can this approach by performing illustrative studies of large derive such information via post-processing using natural bond proteins—namely, investigating changes in charge transfer orbital (NBO) analysis, which produces a chemical picture of between the heme group of myoglobin and its ligands with bonding in terms of localized Lewis-type bond and lone pair increasing system size and between a protein and its explicit orbitals that we can use to understand molecular structure and solvent, estimating the contribution of electronic delocalization interactions. We present NBO analysis of large-scale calculations to the stabilization of hydrogen bonds in the binding pocket of with the ONETEP linear-scaling density functional theory package, a drug-receptor complex, and observing, in situ, the n ! p* which we have interfaced with the NBO 5 analysis program. In hyperconjugative interactions between carbonyl groups that ONETEP calculations involving thousands of atoms, one is typically stabilize protein backbones. -
Publikationsliste - List of Publications
Publikationsliste - List of Publications Philipp Gütlich (1) Die Reaktion von Aluminiumchlorid mit Chlorwasserstoff in 1,1,2,2- Tetrachloräthan und in Nitromethan Lieser, K.H.; Gütlich, P. Ber. Bunsenges. Phys. Chem. 1963, 67, 445 (2) Der Einfluß der Vorbehandlung auf den heterogenen Isotopenaustausch an derOberfläche von Ionenkristallen und die Bildung von Kationenkörpern und Anionenkörpern Gütlich, P.; Lieser, K.H. Z. Phys. Chem. (Neue Folge) 1965, 46, 3/4, 216 (3) Die spezifische Oberfläche von frisch gefälltem Bariumsulfat Gütlich, P; Lieser, K.H. Z. Phys. Chem. (Neue Folge) 1965, 46, 5/6, 257 (4) Die Geschwindigkeit des heterogenen Isotopenaustausches an der Oberfläche von Ionenkristallen Lieser, K.H.; Gütlich, P.; Rosenbaum, I. Radiochim. Acta 1965, 4, 216 (5) Die Temperaturabhängigkeit des heterogenen Isotopenaustausches an der Oberfläche von Ionenkristallen Lieser, K.H.; Gütlich, P.; Rosenbaum, I. Radiochim. Acta 1966, 5, 38 (6) Kinetics and Mechanism of Heterogeneous Exchange Reactions on the Surface of Ionic Crystals K.H. Lieser, K.H.; Gütlich, P.; Rosenbaum, I. Proc. Int. Atomic Energy Agency, Symp. "Exchange Reactions", Brookhaven 1965 (7) Exchange Equilibria on the Surface of Ionic Crystals Lieser, K.H.; Gütlich, P.; Hild, W.; Hecker, A.; Rosenbaum, I. Proc. Int. Atomic Energy Agency, Symp. "Exchange Reactions", Brookhaven 1965 (8) Hot-Atom Reaction Products in Crystals of Hexa- and Trivalent Chromium Compounds Gütlich, P.; Harbottle, G. Radiochim. Acta 1966, 5, 70 51 (9) A Study of Cr Retention and Annealing in Single Crystals of K2CrO4 Irradiated at Low Neutron Doses Gütlich, P.; Harbottle, G. Radiochim. Acta 1967, 8, 30 (10) Beiträge zur Anwendung des Mößbauer-Effekts in der Chemie Gütlich, P. -
Serine Proteases with Altered Sensitivity to Activity-Modulating
(19) & (11) EP 2 045 321 A2 (12) EUROPEAN PATENT APPLICATION (43) Date of publication: (51) Int Cl.: 08.04.2009 Bulletin 2009/15 C12N 9/00 (2006.01) C12N 15/00 (2006.01) C12Q 1/37 (2006.01) (21) Application number: 09150549.5 (22) Date of filing: 26.05.2006 (84) Designated Contracting States: • Haupts, Ulrich AT BE BG CH CY CZ DE DK EE ES FI FR GB GR 51519 Odenthal (DE) HU IE IS IT LI LT LU LV MC NL PL PT RO SE SI • Coco, Wayne SK TR 50737 Köln (DE) •Tebbe, Jan (30) Priority: 27.05.2005 EP 05104543 50733 Köln (DE) • Votsmeier, Christian (62) Document number(s) of the earlier application(s) in 50259 Pulheim (DE) accordance with Art. 76 EPC: • Scheidig, Andreas 06763303.2 / 1 883 696 50823 Köln (DE) (71) Applicant: Direvo Biotech AG (74) Representative: von Kreisler Selting Werner 50829 Köln (DE) Patentanwälte P.O. Box 10 22 41 (72) Inventors: 50462 Köln (DE) • Koltermann, André 82057 Icking (DE) Remarks: • Kettling, Ulrich This application was filed on 14-01-2009 as a 81477 München (DE) divisional application to the application mentioned under INID code 62. (54) Serine proteases with altered sensitivity to activity-modulating substances (57) The present invention provides variants of ser- screening of the library in the presence of one or several ine proteases of the S1 class with altered sensitivity to activity-modulating substances, selection of variants with one or more activity-modulating substances. A method altered sensitivity to one or several activity-modulating for the generation of such proteases is disclosed, com- substances and isolation of those polynucleotide se- prising the provision of a protease library encoding poly- quences that encode for the selected variants. -
Density Functional Theory (DFT)
Herramientas mecano-cuánticas basadas en DFT para el estudio de moléculas y materiales en Materials Studio 7.0 Javier Ramos Biophysics of Macromolecular Systems group (BIOPHYM) Departamento de Física Macromolecular Instituto de Estructura de la Materia – CSIC [email protected] Webinar, 26 de Junio 2014 Anteriores webinars Como conseguir los videos y las presentaciones de anteriores webminars: Linkedin: Grupo de Química Computacional http://www.linkedin.com/groups/Química-computacional-7487634 Índice Density Functional Theory (DFT) The Jacob’s ladder DFT modules in Maretials Studio DMOL3, CASTEP and ONETEP XC functionals Basis functions Interfaces in Materials Studio Tasks Properties Example: n-butane conformations Density Functional Theory (DFT) DFT is built around the premise that the energy of an electronic system can be defined in terms of its electron probability density (ρ). (Hohenberg-Kohn Theorem) E 0 [ 0 ] Te [ 0 ] E ne [ 0 ] E ee [ 0 ] (easy) Kinetic Energy for ????? noninteracting (r )v (r ) dr electrons(easy) 1 E[]()()[]1 r r d r d r E e e2 1 2 1 2 X C r12 Classic Term(Coulomb) Non-classic Kohn-Sham orbitals Exchange & By minimizing the total energy functional applying the variational principle it is Correlation possible to get the SCF equations (Kohn-Sham) The Jacob’s Ladder Accurate form of XC potential Meta GGA Empirical (Fitting to Non-Empirical Generalized Gradient Approx. atomic properties) (physics rules) Local Density Approximation DFT modules in Materials Studio DMol3: Combine computational speed with the accuracy of quantum mechanical methods to predict materials properties reliably and quickly CASTEP: CASTEP offers simulation capabilities not found elsewhere, such as accurate prediction of phonon spectra, dielectric constants, and optical properties. -
Compact Orbitals Enable Low-Cost Linear-Scaling Ab Initio Molecular Dynamics for Weakly-Interacting Systems Hayden Scheiber,1, A) Yifei Shi,1 and Rustam Z
Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems Hayden Scheiber,1, a) Yifei Shi,1 and Rustam Z. Khaliullin1, b) Department of Chemistry, McGill University, 801 Sherbrooke St. West, Montreal, QC H3A 0B8, Canada Today, ab initio molecular dynamics (AIMD) relies on the locality of one-electron density matrices to achieve linear growth of computation time with systems size, crucial in large-scale simulations. While Kohn-Sham orbitals strictly localized within predefined radii can offer substantial computational advantages over density matrices, such compact orbitals are not used in AIMD because a compact representation of the electronic ground state is difficult to find. Here, a robust method for maintaining compact orbitals close to the ground state is coupled with a modified Langevin integrator to produce stable nuclear dynamics for molecular and ionic systems. This eliminates a density matrix optimization and enables first orbital-only linear-scaling AIMD. An application to liquid water demonstrates that low computational overhead of the new method makes it ideal for routine medium-scale simulations while its linear-scaling complexity allows to extend first- principle studies of molecular systems to completely new physical phenomena on previously inaccessible length scales. Since the unification of molecular dynamics and den- LS methods restrict their use in dynamical simulations sity functional theory (DFT)1, ab initio molecular dy- to very short time scales, systems of low dimensions, namics (AIMD) has become an important tool to study and low-quality minimal basis sets6,18–20. On typical processes in molecules and materials. Unfortunately, the length and time scales required in practical and accurate computational cost of the conventional Kohn-Sham (KS) AIMD simulations, LS DFT still cannot compete with DFT grows cubically with the number of atoms, which the straightforward low-cost cubically-scaling KS DFT. -
Quantum Chemistry (QC) on Gpus Feb
Quantum Chemistry (QC) on GPUs Feb. 2, 2017 Overview of Life & Material Accelerated Apps MD: All key codes are GPU-accelerated QC: All key codes are ported or optimizing Great multi-GPU performance Focus on using GPU-accelerated math libraries, OpenACC directives Focus on dense (up to 16) GPU nodes &/or large # of GPU nodes GPU-accelerated and available today: ACEMD*, AMBER (PMEMD)*, BAND, CHARMM, DESMOND, ESPResso, ABINIT, ACES III, ADF, BigDFT, CP2K, GAMESS, GAMESS- Folding@Home, GPUgrid.net, GROMACS, HALMD, HOOMD-Blue*, UK, GPAW, LATTE, LSDalton, LSMS, MOLCAS, MOPAC2012, LAMMPS, Lattice Microbes*, mdcore, MELD, miniMD, NAMD, NWChem, OCTOPUS*, PEtot, QUICK, Q-Chem, QMCPack, OpenMM, PolyFTS, SOP-GPU* & more Quantum Espresso/PWscf, QUICK, TeraChem* Active GPU acceleration projects: CASTEP, GAMESS, Gaussian, ONETEP, Quantum Supercharger Library*, VASP & more green* = application where >90% of the workload is on GPU 2 MD vs. QC on GPUs “Classical” Molecular Dynamics Quantum Chemistry (MO, PW, DFT, Semi-Emp) Simulates positions of atoms over time; Calculates electronic properties; chemical-biological or ground state, excited states, spectral properties, chemical-material behaviors making/breaking bonds, physical properties Forces calculated from simple empirical formulas Forces derived from electron wave function (bond rearrangement generally forbidden) (bond rearrangement OK, e.g., bond energies) Up to millions of atoms Up to a few thousand atoms Solvent included without difficulty Generally in a vacuum but if needed, solvent treated classically -
Introduction to DFT and the Plane-Wave Pseudopotential Method
Introduction to DFT and the plane-wave pseudopotential method Keith Refson STFC Rutherford Appleton Laboratory Chilton, Didcot, OXON OX11 0QX 23 Apr 2014 Parallel Materials Modelling Packages @ EPCC 1 / 55 Introduction Synopsis Motivation Some ab initio codes Quantum-mechanical approaches Density Functional Theory Electronic Structure of Condensed Phases Total-energy calculations Introduction Basis sets Plane-waves and Pseudopotentials How to solve the equations Parallel Materials Modelling Packages @ EPCC 2 / 55 Synopsis Introduction A guided tour inside the “black box” of ab-initio simulation. Synopsis • Motivation • The rise of quantum-mechanical simulations. Some ab initio codes Wavefunction-based theory • Density-functional theory (DFT) Quantum-mechanical • approaches Quantum theory in periodic boundaries • Plane-wave and other basis sets Density Functional • Theory SCF solvers • Molecular Dynamics Electronic Structure of Condensed Phases Recommended Reading and Further Study Total-energy calculations • Basis sets Jorge Kohanoff Electronic Structure Calculations for Solids and Molecules, Plane-waves and Theory and Computational Methods, Cambridge, ISBN-13: 9780521815918 Pseudopotentials • Dominik Marx, J¨urg Hutter Ab Initio Molecular Dynamics: Basic Theory and How to solve the Advanced Methods Cambridge University Press, ISBN: 0521898633 equations • Richard M. Martin Electronic Structure: Basic Theory and Practical Methods: Basic Theory and Practical Density Functional Approaches Vol 1 Cambridge University Press, ISBN: 0521782856 -
WO 2016/074683 Al 19 May 2016 (19.05.2016) W P O P C T
(12) INTERNATIONAL APPLICATION PUBLISHED UNDER THE PATENT COOPERATION TREATY (PCT) (19) World Intellectual Property Organization International Bureau (10) International Publication Number (43) International Publication Date WO 2016/074683 Al 19 May 2016 (19.05.2016) W P O P C T (51) International Patent Classification: (81) Designated States (unless otherwise indicated, for every C12N 15/10 (2006.01) kind of national protection available): AE, AG, AL, AM, AO, AT, AU, AZ, BA, BB, BG, BH, BN, BR, BW, BY, (21) International Application Number: BZ, CA, CH, CL, CN, CO, CR, CU, CZ, DE, DK, DM, PCT/DK20 15/050343 DO, DZ, EC, EE, EG, ES, FI, GB, GD, GE, GH, GM, GT, (22) International Filing Date: HN, HR, HU, ID, IL, IN, IR, IS, JP, KE, KG, KN, KP, KR, 11 November 2015 ( 11. 1 1.2015) KZ, LA, LC, LK, LR, LS, LU, LY, MA, MD, ME, MG, MK, MN, MW, MX, MY, MZ, NA, NG, NI, NO, NZ, OM, (25) Filing Language: English PA, PE, PG, PH, PL, PT, QA, RO, RS, RU, RW, SA, SC, (26) Publication Language: English SD, SE, SG, SK, SL, SM, ST, SV, SY, TH, TJ, TM, TN, TR, TT, TZ, UA, UG, US, UZ, VC, VN, ZA, ZM, ZW. (30) Priority Data: PA 2014 00655 11 November 2014 ( 11. 1 1.2014) DK (84) Designated States (unless otherwise indicated, for every 62/077,933 11 November 2014 ( 11. 11.2014) US kind of regional protection available): ARIPO (BW, GH, 62/202,3 18 7 August 2015 (07.08.2015) US GM, KE, LR, LS, MW, MZ, NA, RW, SD, SL, ST, SZ, TZ, UG, ZM, ZW), Eurasian (AM, AZ, BY, KG, KZ, RU, (71) Applicant: LUNDORF PEDERSEN MATERIALS APS TJ, TM), European (AL, AT, BE, BG, CH, CY, CZ, DE, [DK/DK]; Nordvej 16 B, Himmelev, DK-4000 Roskilde DK, EE, ES, FI, FR, GB, GR, HR, HU, IE, IS, IT, LT, LU, (DK). -
Characterization of a Novel Metalloproteinase in Duvernoy's Gland of Rhabdophis Tigrinus Tigrinus
The Journal of Toxicological Sciences, 157 Vol.31, No.2, 157-168, 2006 CHARACTERIZATION OF A NOVEL METALLOPROTEINASE IN DUVERNOY’S GLAND OF RHABDOPHIS TIGRINUS TIGRINUS Koji KOMORI1, Motomi KONISHI1, Yuji MARUTA1, Michihisa TORIBA2, Atsushi SAKAI2, Akira MATSUDA3, Takamitsu HORI3, Mitsuko NAKATANI4, Naoto MINAMINO4 and Toshifumi AKIZAWA1 1Department of Analytical Chemistry, Faculty of Pharmaceutical Sciences, Setsunan University, 45-1 Nagaotogecho, Hirakata, Osaka 573-0101, Japan 2The Japan Snake Institute, 3318 Yabuzuka Ota, Gunma 379-2301, Japan 3Department of Biochemistry, Faculty of Pharmaceutical Sciences, Hiroshima International University, 5-1-1 Hirokoshingai, Kure, Hiroshima 737-0112, Japan 4Department of Pharmacology, National Cardiovascular Center Research Institute, 5-7-1 Fujishirodai, Suita, Osaka 565-8565, Japan (Received January 31, 2006; Accepted February 20, 2006) ABSTRACT — During the characterization of hemorrhagic factor in venom of Rhabdophis tigrinus tigri- nus, so-called Yamakagashi in Japan, one of the Colubridae family, a novel metalloproteinase with molec- ular weight of 38 kDa in the Duvernoy’s gland of Yamakagashi was identified by gelatin zymography and by monitoring its proteolytic activity using a fluorescence peptide substrate, MOCAc-PLGLA2pr(Dnp)AR-NH2, which was developed for measuring the well-known matrix metalloproteinase (MMP) activity. After purification by gel filtration HPLC and/or column switch HPLC system consisting of an affin- ity column, which was immobilized with a synthetic BS-10 peptide (MQKPRCGVPD) originating from propeptide domain of MMP-7 and a reversed-phase column, the N-terminal amino acid sequence of the 38 kDa metalloproteinase was identified as FNTFPGDLK which shared a high homology to Xenopus MMP-9. The 38 kDa metalloproteinase required Zn2+ and Ca2+ ions for its proteolytic activity. -
Final Program N
XXII Congress The International Society on Thrombosis and Haemostasis B July 11-16 2009 O 55th Annual Meeting S of the Scientific and Standardization Committee of the ISTH T O Final Program N Boston - July 11-16 2009 XXII Congress of the International Society on Thrombosis and Haemostasis 2009 Table ISTH of Contents Venue and Contacts 2 Wednesday 209 Welcome Messages 3 – Plenary Lectures 210 Committees 7 – State of the Art Lectures 210 Congress Awards and Grants 15 – Abstract Symposia Lectures 212 Other Meetings 19 – Oral Communications 219 – Posters 239 ISTH Information 20 Program Overview 21 Thursday 305 SSC Meetings and – Plenary Lectures 306 Educational Sessions 43 – State of the Art Lectures 306 – Abstract Symposia Lectures 309 Scientific Program 89 – Oral Communications 316 Monday 90 – Posters 331 – Plenary Lectures 90 Nursing Program 383 – State of the Art Lectures 90 Special Symposia 389 – Abstract Symposia Lectures 92 Satellite Symposia 401 – Oral Communications 100 – Posters 118 Technical Symposia Sessions 411 Exhibition and Sponsors 415 Tuesday 185 – Plenary Lectures 186 Exhibitor and Sponsor Profiles 423 – State of the Art Lectures 186 Congress Information 445 – Abstract Symposia Lectures 188 Map of BCEC 446 – Oral Communications 196 Hotel and Transportation Information 447 ISTH 2009 Congress Information 452 Boston Information 458 Social Events 463 Excursions 465 Authors’ Index 477 1 Venue & Contacts Venue Boston Convention & Exhibition Center 415 Summer Street - Boston, Massachusetts 02210 - USA Phone: +1 617 954 2800 - Fax: +1 617 954 3326 The BCEC is only about 10 minutes by taxi from Boston Logan International Airport. The 2009 Exhibition is located in Hall A and B of the Exhibit Level of the BCEC, along with posters and catering.