Theory and Simulation of Complex Molecular Systems: Surmounting the Challenge of Bridging the Scales
Presented by Dr. Gregory A. Voth
Department of Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, IL, USA
April 19, 2017875 N. Randolph Street, Arlington, VA 11:00 am to 12:00 pm
Abstract: A multiscale theoretical and computational methodology will be discussed for studying complex condensed phase molecular 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 molecular-scale interactions. This particular aspect of the work has strong connections to the physics theory of renormalization, but it is more broadly developed and implemented for heterogeneous molecular and other soft matter systems. A critical 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. Important examples of the multiscale computational approach to study key features of large multi-protein complexes that undergo elaborate self-assembly processes, such as protein-mediated membrane remodeling and the HIV-1 virion, will be presented as time allows.
Bio: Dr. 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. 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 coauthor of approximately 500 peer-reviewed scientific articles. Voth is a Fellow of the American Chemical Society, American Physical Society, The Biophysical Society, and the American Association for the Advancement of Science. He has received a number of awards and other forms of recognition for his work, including most recently the American Chemical Society Division of Physical Chemistry Award in Theoretical Chemistry and Election to the International Academy of Quantum Molecular Science. He has mentored more than 175 postdoctoral fellows and graduate students.
Professor Voth is a leader in the development and application of theoretical and computational methods to study problems involving the structure and dynamics of complex condense phase systems, including proteins, membranes, liquids, and materials. He has pioneered a method known as “multiscale coarse-graining” in which the resolution of the molecular-scale entities is reduced into simpler structures, but key information on their interactions is accurately retained (or renormalized) so the resulting computer simulation can accurately and efficiently predict the properties of large assemblies of complex molecules such as lipids and proteins. This method is multiscale, meaning it describes complex condensed phase and biomolecular systems from the molecular scale to the mesoscale and ultimately to the macroscopic scale. Professor Voth’s other research interests include the study of charge transport (protons and electrons) in water and biomolecules – a fundamental process in living organisms and other systems that has been poorly understood because of its complexity. He also studies the exotic behavior of room-temperature ionic liquids and other complex materials such a nanoparticle self-assembly, polymer electrolyte membranes for fuel cells, and electrode-electrolyte interfaces in energy storage devices. In the earlier part of his career, Professor Voth extensively developed and applied new methods to study quantum and electron transfer dynamics in condensed phase systems-much of this work was based on the Feynman path integral description of quantum mechanics.
This lecture is presented by invitation only. Please contact Dr. Ken Goretta for details. kenneth.goretta@us.af.mil; tel 703 696 7349