Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Twelfth Round (2021) / 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 12-18
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From page 12... ...
MINDY HUANG, Wayne State University MARGARET JOHNSON, Johns Hopkins University VIVEK NARSIMHAN, Purdue University CAROL B POST, Purdue University PENGYU REN, The University of Texas at Austin STEVEN W
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A molecular and structural understanding of these GPCR signaling pathways will have a broad impact on our 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 also combining computational biophysics and structural bioinformatics based methods to gain mechanistic insights into the biochemistry of GPCR signaling along with membrane protein folding mechanisms.
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His research is focused on employing a myriad of computational and data analytics methods to elucidate the molecular basis of drug action and to rationally design new drug molecules. Additionally, he is engaged in developing and applying advanced molecular modeling and simulation techniques to integrate experimental data, specifically from cryo-electron microscopy, into structural models of dynamic biological assemblies.
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Her pioneering work on the diffusion study has been honored with the NVIDIA GPU award, Best Paper Award from Protein Science publications, and the Wiley Computers in Chemistry Outstanding Postdoc Award. She has also been awarded computational time on the specialized architecture Anton machine for hundreds of microseconds of molecular dynamics simulations and also received a computational allocation award on the Extreme Science and Engineering Discovery Environment supercomputer.
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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. Molecular dynamics simulation methods and NMR spectroscopy are the approaches taken to study proteins and protein complexes associated with cancer and human viruses.
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infer detailed molecular properties, such as the in vivo DNA mechanics, from the cellular physiology. 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.
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Some applications of this research include understanding elastic properties of lipid biomembranes and force transduction mechanisms in mechanosensitive channels. His lab leads the development of computational tools for local stress calculations from molecular dynamics simulations.
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