Hybrid coarse-graining approach for lipid bilayers at large length and time scales.
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.
Ayton
Gary S
GS
Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, 84112-0850, USA.
Voth
Gregory A
GA
D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry*; D008081:Liposomes / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D013997:Time Factors
D008051:Lipid Bilayers; D008081:Liposomes