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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Fifth Round (2014) / Chapter Skim
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APPENDIX D COMMITTEE ON PROPOSAL EVALUATION FOR ALLOCATION OF SUPERCOMPUTING TIME FOR THE STUDY OF MOLECULAR DYNAMICS, FIFTH ROUND
Pages 17-22

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From page 17...
... Louis TROY WYMORE, Center for Molecular Biophysics, University of Tennessee-Knoxville and Oak Ridge National Laboratory National Research Council Staff KATHERINE BOWMAN, Senior Program Officer, Board on Life Sciences CAMLY TRAN, Postdoctoral Fellow, Board on Chemical Sciences and Technology LAUREN SONI, Senior Program Assistant, Board on Life Sciences 17
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From page 18...
... Fundamental problems in organic and medicinal chemistry are probed, such as elucidation of enzymatic reactions, controlling enantioselectivity for chiral compounds, transition structure prediction, de novo design of highaffinity inhibitors, and origins of drug resistance. Obtaining quantitative success with large-scale quantum and molecular mechanical calculations involves the development of improved force fields, software, and methodology.
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From page 19...
... He also directs the Computational Biophysics Section of the Laboratory, which develops simulation and modeling techniques and applies them to the study of problems of biological significance. Techniques employed include molecular dynamics, quantum and molecular mechanics, ab initio analysis of small molecule structures, molecular modeling, and electron microscopy image analysis.
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From page 20...
... Dr. Kloczkowski's NIH-funded research program focuses on computational structural biology and bioinformatics, including protein structure prediction from the amino acid sequence, prediction of biomacromolecular dynamics using elastic network models, development of coarse grained models and potentials for proteins and nucleic acids, and studies of protein-protein and protein-nucleic acid integrations.
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From page 21...
... His research involves the development and applications of computational methods to study biomolecular structure, dynamics, and function and to aid the design of bioactive compounds. He has served on multiple grant review panels for the National Institutes of Health and the European Union and as a mentor for students in the Student Teacher as Research Scientist (STARS)
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