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 LΒ -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. © 2008 American Institute of Physics.
Journal of Chemical Physics
Revalee, J., Laradji, M., & Sunil Kumar, P. (2008). Implicit-solvent mesoscale model based on soft-core potentials for self-assembled lipid membranes. Journal of Chemical Physics, 128 (3) https://doi.org/10.1063/1.2825300