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. New concepts in �aggressive� coarse-graining, in which tens of amino acids are represented by a single coarse-grained unit, are also an essential element of this overall approach. Recent applications of the methodology to describe protein-mediated membrane remodeling, as well as large multi-protein complexes such as actin filaments and the HIV-1 virion, will be presented.

Pushing the limits of coarse-grained modeling for biomolecular systems

243rd National Meeting (2012)

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