Coarse-grain model for lipid bilayer self-assembly and dynamics: multiparticle collision description of the solvent.
A mesoscopic coarse-grain model for computationally efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for the solvent. Self-assembly of a membrane from a uniform mixture of lipids is observed. Simulations at different temperatures demonstrate that it reproduces the gel and liquid phases of lipid bilayers. Investigations of lipid diffusion in different phases reveals a crossover from subdiffusion to normal diffusion at long times. Macroscopic membrane properties, such as stretching and bending elastic moduli, are determined directly from the mesoscopic simulations. Velocity correlation functions for membrane flows are determined and analyzed.
Department of Physics, National Central University, Jhongli 32001, Taiwan.
Mu-Jie
MJ
Huang
Raymond
R
Kapral
Alexander S
AS
Mikhailov
Hsuan-Yi
HY
Chen
D008051:Lipid Bilayers / Q000737:chemistry*; D008560:Membrane Fluidity; D008566:Membranes / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D012997:Solvents / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
D008051:Lipid Bilayers; D012997:Solvents