Coarse-grain model for lipid bilayer self-assembly and dynamics: Multiparticle collision description of the solvent

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84864863811&doi=10.1063%2f1.4736414&partnerID=40&md5=0495f249913a25f5d0e1a372832e883f

Keywords:

Article, Bending elastic modulus, Biomembranes, Chemical, chemical model, chemistry, Computationally efficient, Computer Simulation, Dynamics, lipid bilayer, Lipid Bilayers, Lipid diffusion, Lipids, Liquid phasis, membrane, membrane fluidity, Membrane properties, Membranes, Mesoscopic simulation, Mesoscopics, Models, Molecular dynamics, Molecular Dynamics Simulation, Molecular dynamics simulations, Multi-particle collision dynamics, Multiparticle collisions, Self assembly, solvent, Solvents, Subdiffusion, Superconducting materials, temperature, Thermodynamics, Uniform mixtures, Velocity correlation functions

Abstract:

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. © 2012 American Institute of Physics.