Coarse-Grained Modeling of the Actin Filament Derived from Atomistic-Scale Simulations From: Biophysical Journal | Date: March 1, 2006| Author: Chu, Jhih-Wei; Voth, Gregory A | Copyright Biophysical Society Mar 1, 2006. Provided by ProQuest LLC.Copyright information

ABSTRACT

A coarse-grained (CG) procedure that incorporates the information obtained from all-atom molecular dynamics (MD) simulations is presented and applied to actin filaments (F-actin). This procedure matches the averaged values and fluctuations of the effective internal coordinates that are used to define a CG model to the values extracted from atomistic MD simulations. The fluctuations of effective internal coordinates in a CG model are computed via normal-mode analysis (NMA), and...

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