Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics (2010) / Chapter Skim
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Pages 13-17
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From page 13... ...
SPRINGER, Latham Family Professor of Pathology, Harvard Medical School ROBERT STROUD, Professor, Biochemistry and Biophysics and Pharmaceutical Chemistry, University of California, San Francisco ARIEH WARSHEL, Professor of Chemistry and Biochemistry, University of Southern California HAREL WEINSTEIN, Chairman and Professor, Department of Physiology and Biophysics and Director, Institute for Computational Biomedicine, Weill Cornell Medical College of Cornell University REVIEWERS GERHARD HUMMER, Chief, Theoretical Biophysics Section, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health DOUGLAS J TOBIAS, Professor of Chemistry, University of California, Irvine NATIONAL RESEARCH COUNCIL STAFF KATHERINE BOWMAN, Senior Program Officer, Board on Life Sciences DOUGLAS FRIEDMAN, Program Officer, Board on Chemical Sciences and Technology KATHRYN HUGHES, Program Officer, Board on Chemical Sciences and Technology ORIN LUKE, Senior Program Assistant, Board on Life Sciences 13
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from the University of Maryland in 2001 for studies on nucleic acid force fields and base flipping with Alexander MacKerell Jr. He pursued postdoctoral training at Weill Medical College of Cornell University and the University of Chicago with Benoît Roux on implicit and implicit/explicit solvent models and free energy characterization of conformational change and allostery in macromolecules.
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From page 15... ...
He is a member of the International Academy of Quantum Molecular Science. His research interests include quantum mechanics for the electronic wave functions of large molecules and crystals, including the many-body effects needed to describe reactions, force fields to describe the dynamics of atomic motions, molecular dynamics of large molecules and solids to determine the structure, vibrations, and dynamical processes of materials and statistical mechanics to describe phase diagrams (mixtures of molecules and polymers; metallic alloys)
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From page 16... ...
Her research focuses on understanding the dynamical behavior of molecular systems using the tools of quantum mechanics, conformational searching and free energy simulation to answer questions about the structure, energy and dynamics of HIV-1 protease inhibitor drugs, Bergman cyclization in enediyne anti-cancer warhead drugs, homology modeling of membrane-bound desaturase enzymes, investigations of the flexibility of polyoligomeric silsesquioxane cages (POSS) , the role of O-to-N acyl migration in insect defense secretions, and oligomeric models for synthetic enzymes that display enzyme-like acyltransferase activity.
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From page 17... ...
approach, introducing simulations of enzymatic reactions, developing simulations of electron transfer and proton transfer processes in proteins, pioneering microscopic modeling of electrostatic effects in macromolecules and introducing simulation of protein folding.
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