Hybrid Coarse-graining Approach for Lipid Bilayers at Large Length and Time Scales

Overview

Journal J Phys Chem B

Publisher American Chemical Society

Specialty Chemistry

Date 2009 Mar 14

PMID 19281167

Citations 27

Authors

Gary S Ayton

Gregory A Voth

Affiliations

Soon will be listed here.

Abstract

A hybrid analytic-systematic (HAS) coarse-grained (CG) lipid model is developed and employed in a large-scale simulation of a liposome. The methodology is termed hybrid analytic-systematic because one component of the interaction between CG sites is variationally determined from the multiscale coarse-graining (MS-CG) methodology, whereas the remaining component utilizes an analytic potential. The systematic component models the in-plane center-of-mass interaction of the lipids as determined from an atomistic-level MD simulation of a bilayer. The analytic component is based on the well-known Gay-Berne ellipsoid-of-revolution liquid-crystal model and is designed to model the highly anisotropic interactions at a highly coarse-grained level. The HAS CG approach is the first step in an "aggressive" CG methodology designed to model multicomponent biological membranes at very large length and time scales.

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