Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Eleventh Round (2020) / Chapter Skim
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Appendix E: Roster and Biographical Sketches of Committee Members
Appendix E: Roster and Biographical Sketches of Committee Members
Pages 12-19
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From page 12... ...
CHANG, University of California, Riverside BRIAN DOMINY, Clemson University ALEMAYEHU GORFE, The University of Texas Medical School at Houston JAMES C GUMBART, Georgia Institute of Technology ELLINOR HAGLUND, University of Hawaii at Manoa MARGARET JOHNSON, Johns Hopkins University REBECCA K
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A molecular and structural understanding of these GPCR signaling pathways will have a broad impact on understanding of cellular signaling and on drug discovery efforts targeting GPCRs. Research in the Abrol Lab lies at the interface of chemistry and biology, where they are using computational biophysics– and structural bioinformatics–based methods to gain mechanistic insights into the biochemistry of GPCR signaling.
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During this time, his research dealt with improving statistical mechanical models, primarily inverse Boltzmann knowledge-based potentials, designed for rapid binding free energy prediction and automated drug design. His current research involves the development and application of molecular mechanics and bioinformatics techniques to explore the physical chemical basis of biological phenomena at the molecular level.
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Dr. Gorfe and his research team use computer simulations to study the organization of cell signaling components, interfacial interactions, and allostery to aid in the development of treatments for unsolved health challenges.
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Dr. Miao develops novel theoretical and computational methods, with applications in protein folding, molecular recognition, cellular signaling, and computer-aided drug design.
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Since 1990, she has directed a research program toward understanding protein structure and molecular mechanisms that regulates molecular interactions and enzymatic activity. Her research program utilizes primarily computer simulation methods and NMR spectroscopy to study the structure and function of proteins and protein complexes associated with signaling, with current efforts being focused on Src and Syk tyrosine kinase.
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By developing novel methodologies that consider multiple spatial and temporal scales and multiple levels of biological organization, including atomic, molecular, and cellular, their work has provided new avenues to integrate the molecular properties of cellular components directly into the dynamics of cellular networks. The ultimate goal of her work is to understand and follow the impact of molecular perturbations in the cellular components, such as a mutation in a protein or interventions with small molecules or drugs, through the different cellular processes up to the cellular behavior; one of the major challenges of modern biomedical sciences.
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This time included graduate research opportunities throughout the national lab system at the National Renewable Energy Laboratory, Oak Ridge National Laboratory, and Sandia National Laboratory. This membrane-focused research was expanded during his postdoctoral tenure at the National Renewable Energy Laboratory to encompass biomass materials, with a particular focus on lignin.
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