Implicit-solvent mesoscale model based on soft-core potentials for self-assembled lipid membranes

Revalee, Joel D. ; Laradji, Mohamed ; Sunil Kumar, P. B. (2008) Implicit-solvent mesoscale model based on soft-core potentials for self-assembled lipid membranes Journal of Chemical Physics, 128 (3). Article ID 035102. ISSN 0021-9606

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Official URL: http://aip.scitation.org/doi/abs/10.1063/1.2825300...

Related URL: http://dx.doi.org/10.1063/1.2825300

Abstract

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.

Item Type:Article
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ID Code:106776
Deposited On:01 Feb 2018 11:57
Last Modified:01 Feb 2018 11:57

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