Rapid calculation of side chain packing and free energy with applications to protein molecular dynamics

Abstract

To address the large gap between time scales that can be easily reached by molecular simulations and those required to understand protein dynamics, we propose a new methodology that computes a self-consistent approximation of the side chain free energy at every integration step. In analogy with the adiabatic BornOppenheimer approximation in which the… (More)

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Cite this paper

@inproceedings{Jumper2016RapidCO, title={Rapid calculation of side chain packing and free energy with applications to protein molecular dynamics}, author={John M Jumper and Karl F. Freed and Tobin R. Sosnick}, year={2016} }