Implicit-solvent mesoscale model based on soft-core potentials for self-assembled lipid membranes.
An efficient implicit-solvent model for self-assembled lipid bilayers is presented and analyzed using Langevin molecular dynamics simulations. The model is based on soft interactions between particles and short-range attractive interaction between lipid tails, leading for the self-assembly of a lipid bilayer without an explicit solvent. This allows for efficient simulations of large membranes over long times. The model exhibits a fluid phase at high temperatures and a gel phase at low temperatures, identified with the Lbeta-phase. The melting transition is investigated via analysis of the diffusivity of the lipid molecules, the chain-orientational order parameter, the sixfold bond-orientational order parameter, and the positional and bond-orientational correlation functions. The analysis suggests the existence of a hexatic phase over a narrow range of temperatures around the melting transition. The elastic properties of the membrane in the fluid phase are also investigated.
Revalee
Joel D
JD
Department of Physics, The University of Memphis, Memphis, Tennessee 38152, USA.
Laradji
Mohamed
M
Sunil Kumar
P B
PB
D000465:Algorithms; D003198:Computer Simulation; D004548:Elasticity; D004867:Equipment Design; D008051:Lipid Bilayers / Q000737:chemistry; D008055:Lipids / Q000737:chemistry*; D008823:Micelles; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009010:Monte Carlo Method; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D013816:Thermodynamics
D008051:Lipid Bilayers; D008055:Lipids; D008823:Micelles; D012997:Solvents