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IS&T Seminar: Theory and Simulation of Biomolecular Systems: Surmounting the Challenge of Bridging the Scales

June 6, 2013
Time: 10:00 - 11:00 AM
Location: TA-3, Bldg. 1690, Room 102 (CNLS Conference Room)

Speaker: Gregory Voth, Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, University of Chicago

Abstract:  A multiscale theoretical and computational methodology will be presented for studying biomolecular and other soft matter systems across multiple length and time scales. The approach provides a systematic connection between all-atom molecular dynamics, coarse-grained modeling, and mesoscopic phenomena. At the heart of the approach is a method for deriving coarse-grained models from molecular structures and their underlying atomic-scale interactions.  This particular aspect of the work has strong connections to the theory of renormalization, but it is more broadly developed and implemented for heterogeneous soft matter systems. An important component of the methodology is also its connection to experimental structural data such as cryo-EM or x-ray, thus making it “hybrid” in its character. A second key component has to do with the numerical algorithm that is possible for these highly coarse-grained molecular dynamics simulations, leading to fast execution speeds scaled over hundreds of thousands of computational cores. Important applications of the multiscale approach to study key features of large multi-protein complexes such as the HIV-1 virus capsid and protein-mediated membrane remodeling will be presented as time allows.

Gregory A. Voth is the Haig P. Papazian Distinguished Service Professor of Chemistry at the University of Chicago. He is also a Professor of the James Franck Institute and the Institute for Biophysical Dynamics, as well as a Senior Fellow of the Computation Institute and a Senior Scientist at Argonne National Laboratory. He received a Ph.D. in Theoretical Chemistry from the California Institute of Technology in 1987 and was an IBM Postdoctoral Fellow at the University of California, Berkeley from 1987-89. He is the author or co-author of approximately 400 peer reviewed scientific articles and has mentored approximately 150 postdoctoral fellows and graduate students. His research interests include: Multiscale Theory and Simulation of Biomolecular and Soft Matter Systems; Proton and Charge Transport Processes in Chemistry, Biology, and Materials Science; Computer Simulation and Modeling of Complex Liquids and Solvation Phenomena; and High Performance Scientific Computing.

For more information contact the technical host Frank Alexander, fja@lanl.gov, 665-4518.  If you'd like to make an appointment to meet with Voth please contact Josephine Olivas, jojo@lanl.gov, 663-5725.

Download announcement here.

Hosted by the Information Science and Technology Institute (ISTI)

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