Abstract

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.