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

Professor Gregory A. Voth
Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, University of Chicago

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. This particular aspect of the work has strong connections to the theory of renormalization, but it is more broadly developed and implemented for heterogeneous 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.

Applications this overall multiscale approach to study key features of large multi- protein complexes such the HIV-1 virus capsid, the entire
HIV-1 immature virion, actin filaments, and protein mediated membrane remodeling will be presented as time allows.