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;
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:
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
Contribution to the project (optional, small paragraph): Overseeing and planning all research in the group, conducting simulations, writing code, developing new methods
E-mail:
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;
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;
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
Institution; University of New Orleans
Department; AMRI
Worked for more than 160 hrs/month?: No
Contribution to the project (optional, small paragraph):
E-mail;
Participant 7. / SD3
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:
Participant 8. / SD3
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:
Participant 9. / SD3
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 of small molecule hydration and transfer free energies
E-mail:
Participant 10. / SD1
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:
Participant 10. / SD3
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:
Participant 11. / SD3
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):
Partipant 12. / SD1
First name: Amin
Last name; Yourdkhani
Position in contract (undergrad, grad, XXXostdoc, 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;
Paricipant 13. / SD1
First name: Shiva
Last name; Adireddy
Position in contract (undergrad, grad, XXXostdoc, 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;
Participant 14. / SD1
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;
Participant 15. / SD3
First name: Luis
Last name; Zaldivar
Position in contract (undergrad, grad, postdoc, technical staff, nontechnical staff, faculty, RII 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;
Participant 16: / SD1
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;
a.1.1) Non-Technical Staff
Ms Shelley J. Lee, female, LSU, Manager of operations, >160 hr,
Dr Bety Rodriguez-Milla, female, hispanic, CCT LSU, Science Coordinator, <160 hr,
Ms Leigh Townsend, female, LSU, Outreach Coordinator,>160 hr,
Ms Kathy Traxler, female, CCT LSU, CCT Outreach, <160 hr,
Dr Melanie G. Watson, female, LATECH, Outreach Coordinator, 160 hr,
Ms Ashlen Boudeaux, female, CCT LSU, Grant Specialist, <160 hr,
a.1.2) RII Leadership Team
First name; ScottLast 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;
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)
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
· 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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