LA-SiGMA First Annual Report Reporting Period: September 2010 – June 2011

UNIVERSITY OF NEW ORLEANS: a) RII Participants a.1) RII participants

Participant 1. First name; Scott Last name; Whittenburg Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII leadership team); RII leadership team Male/Female; Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders); My Ethnicity not listed Disable? No Institution; University of New Orleans Department; AMRI Worked for more than 160 hrs/month? Not on this project Contribution to the project (optional, small paragraph); oversight E-mail; [email protected]

Participant 2. First Name: Steven Last Name: Rick Position: faculty Gender: Male Ethnicity: White, non-Hispanic Disabled: no Institution: UNO Department: Chemistry Worked for more than 160 hrs/month? Yes Contribution to project: Developing new force fields for energy storage, including supercapacitors and ionic solutions. Other work involves developing models for ligand binding. Email: [email protected]

Participant 3. First Name: David Last Name: Mobley Position in contract: Assistant Professor Male/Female: Male Ethnicity: Caucasian Disable: No Institution; University of New Orleans Department: Chemistry Worked for more than 160 hrs/month? No

1 Contribution to the project (optional, small paragraph): Overseeing and planning all research in the group, conducting simulations, writing code, developing new methods

E-mail: [email protected]

Participant 4. First name; Leszek Last name; Malkinski Position in contract: faculty Male/Female; Male Ethnicity: White Disable: No Institution: University of New Orleans, Department: Advanced Materials Research Instuitute Worked for more than 160 hrs/month: Yes Contribution to the project (optional, small paragraph): New technologies have been developing of fabrication of scrolled or helical structures of multilayered films using physical deposition method. Dissimilar physical properties of thin film patterns are used to produce internal strains which make thin film patterns roll to form free standing scrolls or helices. This technology will be used to make multiferroic (piezoelectric/magnetostrictive) films in these unusual shapes. Such structures are expected to possess unique magnetic characteristics and have not been studied by others. E-mail; [email protected]

Participant 5. First name: Leonard Last name; Spinu Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII leadership team): faculty Male/Female: Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders): White Disabled?: No Institution; University of New Orleans Department; AMRI Worked for more than 160 hrs/month?: No Contribution to the project (optional, small paragraph): E-mail; [email protected]

Participant 6. First name: Gabriel Last name; Caruntu Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII leadership team): faculty Male/Female: Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders): White Disabled?: No

2 Institution; University of New Orleans Department; AMRI Worked for more than 160 hrs/month?: No Contribution to the project (optional, small paragraph): E-mail; [email protected]

Participant 7. First Name: Joshua Last Name: Shraberg Positiion: Graduate student Gender: Male Ethnicity: White, non-hispanic DIsabled: No Institution: UNO Department: Chemistry Worked for more than 160 hrs/month? Yes Contribution to project: Developing models for ligand binding. email: [email protected]

Participant 8. First name: Anasuya Last Name: Kolavennu Position in contract: graduate student Male/Female: Female Ethnicity: Indian Disable: No Institution; University of New Orleans Department: Chemistry Worked for more than 160 hrs/month? No Contribution to the project (optional, small paragraph): Testing enhanced sampling methods for conformational sampling of biomolecules, and applying these techniques to prediction of binding interactions.

E-mail: [email protected]

Participant 9. First name: Shuai Last Name: Liu Position in contract: graduate student Male/Female: Female Ethnicity: Asian Disable: No Institution; University of New Orleans Department: Chemistry Worked for more than 160 hrs/month? No Contribution to the project (optional, small paragraph): Helped develop a new algorithm for automated planning of relative binding affinity calculations. Also testing methods for prediction

3 of small molecule hydration and transfer free energies

E-mail: [email protected]

Participant 10. First name: Vivian Last Name: Jabber Position in contract: undergraduate student Male/Female: Female Ethnicity: Middle Eastern Disable: No Institution; University of New Orleans Department: Chemistry Worked for more than 160 hrs/month? No, will begin in the summer. Contribution to the project (optional, small paragraph): research this summer

E-mail: [email protected]

Participant 10. First name: Subin Last Name: Adhikari Position in contract: undergraduate student Male/Female: Male Ethnicity: Nepalese Disable: No Institution; University of New Orleans Department: Chemistry Worked for more than 160 hrs/month? No.

Contribution to the project (optional, small paragraph): Subin was working on determining the critical switching curves of different magnetic nanostructured systems

E-mail: [email protected]

Participant 11. First name; Rahmatollah Last name; Eskandari Position in contract: Graduate (PhD) student Male/Female; Male Ethnicity: Asian Disable: No Institution: University of New Orleans, Department: Advanced Materials Research Instuitute Worked for more than 160 hrs/month: No ( recently hired, will start on 6/1/2011) Contribution to the project (optional, small paragraph):

4 Partipant 12. First name: Amin Last name; Yourdkhani Position in contract (undergrad, grad, ostdoc, technical staff, nontechnical staff, faculty, RII leadership team): graduate student Male/Female: Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders): White Disabled?: No Institution; University of New Orleans Department; Chemistry Worked for more than 160 hrs/month?: No Contribution to the project (optional, small paragraph): E-mail; [email protected]

Paricipant 13. First name: Shiva Last name; Adireddy Position in contract (undergrad, grad, ostdoc, technical staff, nontechnical staff, faculty, RII leadership team): graduate student Male/Female: Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders): White Disabled?: No Institution; University of New Orleans Department; Chemistry Worked for more than 160 hrs/month?: No Contribution to the project (optional, small paragraph): E-mail; [email protected]

Participant 14. First name: Armando Last name; Perez Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII leadership team): undergraduate student Male/Female: Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders): White Disabled?: No Institution; University of New Orleans Department; AMRI Worked for more than 160 hrs/month?: No Contribution to the project (optional, small paragraph): E-mail; [email protected]

Participant 15. First name: Luis Last name; Zaldivar Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII

5 leadership team): undergraduate Male/Female: Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders): White Disabled?: No Institution; University of New Orleans Department; AMRI Worked for more than 160 hrs/month?: No Contribution to the project (optional, small paragraph): E-mail; [email protected]

Participant 16: First name: Thillo Last name; Buck Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII leadership team): undergraduate student Male/Female: Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders): White Disabled?: No Institution; University of New Orleans Department; AMRI Worked for more than 160 hrs/month?: No Contribution to the project (optional, small paragraph): E-mail; [email protected] a.1.1) Non-Technical Staff

Ms Shelley J. Lee, female, LSU, Manager of operations, >160 hr, [email protected] Dr Bety Rodriguez-Milla, female, hispanic, CCT LSU, Science Coordinator, <160 hr, [email protected] Ms Leigh Townsend, female, LSU, Outreach Coordinator,>160 hr, [email protected] Ms Kathy Traxler, female, CCT LSU, CCT Outreach, <160 hr, [email protected] Dr Melanie G. Watson, female, LATECH, Outreach Coordinator, >160 hr, [email protected] Ms Ashlen Boudeaux, female, CCT LSU, Grant Specialist, <160 hr, [email protected] a.1.2) RII Leadership Team

First name; Scott Last name; Whittenburg Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII leadership team); RII leadership team Male/Female; Male Ethnicity (Black or African American, Hispanic, Alaska Natives, Native Americans, Native Hawaiians, and other Pacific Islanders); My Ethnicity not listed Disable? No Institution; University of New Orleans Department; AMRI

6 Worked for more than 160 hrs/month? Not on this project Contribution to the project (optional, small paragraph); oversight E-mail; [email protected] a.1.3) SD1 None. a.1.4) SD2 None. a.1.5) SD3 None. a.1.6) CTCI None. a.2) Collaborators:

- Susan Rempe, Sandia National Laboratories, Albuquerque - Michael Shirts, University of Virginia (academic research institution) - John Chodera, University of California, Berkeley (academic research institution) - Richard Dixon, Vertex Pharmaceuticals (industry) - David Cerutti, Rutgers University (academic research institution) - Bill Swope, Julia Rice, IBM Almaden Research Laboratory (industrial research laboratory) - Grover Waldrop, Louisiana State University (academic research institution) - Andrew Paluch, Ed Maginn, University of Notre Dame (academic research institution) a.2.1) From Louisiana Partners a.2.2) US Partners a.2.3) International Partners

 Prof. Nguyen K. Thanh- London Center for Nanotechnology , London, UK- synthesis of magnetic nanoparticels  Dr. Marin Alexe, Max Planck Institute for Physics, Haale, Germany- piezoelectric force microscopy, ferroelectric structures  Dr. Davide Cozzoli- National Nanotechnology Laboratory, Lecce Italy- synthesis of oxide nanostructures a.3) Outputs None. a.3.4) Undergraduate Students Graduated None b) Publications b.1) Publications Primarily Supported By LA-SiGMA (Sept. 2010 - June 2011)

7 None. b.2) Publications Partially Supported by LA-SiGMA (Sept. 2010 - June 2011)

 A. Paluch, D. L. Mobley, E. Maginn, “Small molecule solvation free energy: Enhanced conformational sampling using expanded ensemble molecular dynamics simulation”, submitted, J. Chem. Theory Comput. (2011).  Amin Yourdkhani, Ezra Garza, Luis Zaldivar, Leonard Spinu, and Gabriel Caruntu, “Magnetic Field-Assisted Piezoelectric Force Microscopy Investigation of PbTiO3-TbDyFe Bilayered Nanocomposites”, IEEE Trans. Magn., submitted, 2011 c) Invited Presentations  Steve Rick: 5/14/11 Southern Theoretical Chemistry Association (SETCA) annual meeting "Charge transfer models for molecular simulations"  David Mobley: “Challenges in predicting absolute binding free energies from molecular simulations,” May 2011, CECAM meeting on “Dynamics and thermodynamics of biomolecular recognition,” Ecole Polytechnique, Palaiseau, France. International.  David Mobley: “Predicting binding free energies from molecular simulations,” LBRN Computational Biology Workshop, March 18, 2011, Baton Rouge, LA. Regional.  David Mobley: “Insights into solvent effects from free energy calculations,” Joint Southwest/Southeast Meeting of the American Chemical Society, New Orleans, LA, Dec. 1, 2010. Regional.  David Mobley: “Predicting protein-ligand binding interactions from thermodynamics,” BioMaPS Institute, Rutgers University, October 5, 2010. National.  Gabriel Caruntu “Functional Nanoscale Ferroic Oxides”; April 6, 2011, Drexel University, Department of Materials Sciences and Engineering, Nation  Gabriel Caruntu “Chemical Synthesis of Ceramic Magnetoelectric Nanocomposites with Tunable Architectural Complexity”; April 6, 2011, Louisiana State University, Baton Rouge, LA, University, Department of Chemistry, Local d) Grants (Proposals Submitted):  David Mobley: “GPU-accelerated calculation of ligand binding affinities to biological macromolecules,” NSF Teragrid, 250,000 SUs. March 2, 2011 (renewal). Funded. As Co-PI. Runs March 2, 2011 through March 2, 2012.  David Mobley: "Improving alchemical methods for predicting protein-ligand binding," National Institutes of Health, submitted February 2011. Pending. As PI. Submitted Feb. 25, 2011.  Leszek Malkinski, Self-rolled Multifunctional Heterostructures for MEMS and NEMS Applications, Pending, Submission date 02/2011, Amount requested $ 221,711; Grantor NSF  Leszek Malkinski, Spiral and Helical Magnetic Micro- and Nano-Structures, Declined, Submission date 12/2010; $10,000 Grantor: LaBOR SF  Leszek Malkinski, Acquisition of Optical Profilometer for 3-Dimensional Characterization of Complex Stimuli Responsive Microstructures, Participants: Leszek Malkinski, J. Wiley, L. Spinu and W. Zhou, Declined, Submission date 10/2010; Amount requested $ 127,026, Grantor LaBOR SF

8  Gabriel Caruntu, “Monodisperse Nanocrystals and Highly Ordered Arrays of Ferroelectric Perovskites,” Pending, submitted 11/01/2010, term 08/01/2011-07/30-2014, Amount $373,427, National Science Foundation, Proposal Number 1106193  Gabriel Caruntu, “Soft Solution Synthesis of Spinel-Perovskite Magnetoelectric Nanostructures: From Tubular Architectures to Thin Films,” Pending, submitted 11/01/2010, term 08/01/2011-07/30-2014, amount $100,000, American Chemical Society-Petroleum Research Fund e) Patents None. f) Nuggets

David Mobley: See attached LA-SIGMA_report_2011-formatted ((Note: This itemwas also submitted to my LA-SIGMA science driver team). g) Outreach Activities

Outreach Activity 1. Steve Rick: Gave a presentation on computational approaches to chemistry and materials to high school chemistry classes at Walker High School near Baton Rouge on April 5

Outreach Activity 2. David Mobley: Recruiting prospective graduate students at the Fall Southwest/Southeast Regional ACS meeting in New Orleans, Oct. 2010. Provided information on graduate school to roughly 35 students.

Outreach Activity 3. David Mobley: Gave a presentation at the regional American Chemical Society meeting on planning to enter graduate school, and served on a Q&A panel answering questions from potential graduate students. Attendance: Around 100 undergraduates. Outreach Activity 4. David Mobley: Hosting two undergraduate students this summer (Vivian Jaber, who I am hiring on my own using Board of Regents and LA-SIGMA funding, and Emily Taylor, an LA-SIGMA REU student) as well as probably one RET teacher (Brian Edwards)

Outreach Activity 5. Leszek Malkinski: This summer, supporting 1 REU undergraduate student (Kristofer Knittle) through LASigma , (also 1 undergraduate and 1 high school student through AMRI outreach prorgam) h) Highlights

David Mobley: See attached LA-SIGMA_report_2011_highlight (duplicates some info from the nuggets item but formatted as a highlight). (Note: This itemwas also submitted to my LA-SIGMA science driver team).

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