Solvent-free lipid bilayer model using multiscale coarse-graining.
The multiscale coarse-graining (MS-CG) approach developed in our previous work is extended here to model solvent-free lipid bilayers. The water (solvent) molecules are completely integrated out of the coarse-grained (CG) effective force field. The MS-CG potential, a sum of pairwise central terms, accurately approximates the many-body potential of mean force in the coarse-grained coordinates. It thus incorporates both energetic and entropic contributions. To improve the stability and elastic properties of the MS-CG simulated bilayer, an additional constraint was adopted: the partial virial associated with CG bilayer sites was matched to its corresponding atomistic value for each configuration of the system. The resulting solvent-free MS-CG model reproduces a liquid-state lipid bilayer with accurate structural and elastic properties. Finally, the solvent-free MS-CG model is used to simulate a very large, flat bilayer and two liposome geometries, demonstrating its greatly enhanced computational efficiency.
Izvekov
Sergei
S
Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, 84112-0850, USA.
Voth
Gregory A
GA
D003198:Computer Simulation; D004548:Elasticity; D008401:Gas Chromatography-Mass Spectrometry; D008051:Lipid Bilayers / Q000737:chemistry*; D008081:Liposomes / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry
D008051:Lipid Bilayers; D008081:Liposomes; D012997:Solvents