Gregory A. Voth

Theory and Simulation of Biomolecular Systems: Surmounting the Challenge of Bridging the Scales

A multiscale theoretical and computational methodology will be presented for studying biomolecular 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 protein structures and their underlying molecular-scale interactions. A critical component of the modeling is also its connection to experimental structural data such as cryo-EM or x-ray, thus making it “hybrid” in its character. Recent applications the overall multiscale approach to describe protein-mediated membrane remodeling as well as large multi-protein complexes such actin filaments and the HIV-1 virion will be presented.

Gregory A. Voth is Professor of Chemistry and a faculty member of the James Franck Institute, the Institute for Biophysical Dynamics, and the Computation Institute at the University of Chicago.

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