Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Third Round (2012) / Chapter Skim
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Appendix D: Roster and Biographical Sketches of Committee Members
Appendix D: Roster and Biographical Sketches of Committee Members
Pages 12-16
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From page 12... ...
, Professor and Director, Biophysics and Biophysical Chemistry, Johns Hopkins University School of Medicine IOAN ANDRICIOAEI, Associate Professor, Chemistry, School of Physical Sciences, University of California, Irvine NILESH BANAVALI, Research Scientist, Wadsworth Center, New York State Department of Health, and Assistant Professor, School of Public Health, State University of New York, Albany RICCARDO BARON, Assistant Professor, Department of Medicinal Chemistry, College of Pharmacy, The University of Utah ANGEL E GARCIA, Professor of Physics and Senior Constellation Chaired Professor in Biocomputation and Bioinformatics, Rensselaer Polytechnic Institute TOSHIKO ICHIYE, Professor and William G
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From page 13... ...
Andrew McCammon, Investigator, Howard Hughes Medical Institute at the University of California, San Diego, led to a paradigm shift on the understanding of the physicochemical forces driving molecular recognition, approaches to efficiently introduce protein dynamics ensemble models in drug discovery and design, and models to understand the reactants transport in biocatalysts. He has published more than forty publications in the field of biomolecular simulation and actively serves as a member of the American Chemical Society and as a reviewer for numerous international journals, scientific societies, and computational centers 13
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From page 14... ...
His laboratory utilizes computational methods to study the properties and behavior of biomacromolecules and ligand-biomacromolecule complexes, and to aid in the design of small molecule ligands with desired binding properties for targeted receptors. Techniques used include quantum mechanical calculations, molecular dynamics and Monte Carlo simulation, and free energy perturbation methods.
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From page 15... ...
In particular, he investigates the origins of biomass recalcitrance via the integration of computer simulation with neutron scattering experiments, undertakes computer simulations of lignocelluloses, and investigates molecular-scale mechanisms stabilizing soil organic carbon by application of molecular dynamics simulation and neutron reflectometry. He also studies scaling of molecular dynamics simulation on supercomputers and physics of biopolymers.
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From page 16... ...
Dr. Warshel made major contributions in introducing computational methods for structure function correlation of biological molecules, pioneering and co-pioneering programs, methods and key concepts for microscopic studies of functional properties of biological molecules including Cartezian based force field programs, the QM/MM method for simulating enzymatic reactions, the first molecular dynamic simulation of a biological process, microscopic electrostatic models for proteins, and free energy perturbation in proteins and other key advances.
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