Solvent-free simulations of fluid membrane bilayers

A molecular level model for lipid bilayers is presented. Lipids are represented by rigid, asymmetric, soft spherocylinders in implicit solvent. A simple three parameter potential between pairs of lipids gives rise to a rich assortment of phases including (but not limited to) micelles, fluid bilayers...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-01, Vol.120 (2), p.1059-1071
Main Authors: Brannigan, Grace, Brown, Frank L H
Format: Article
Language:English
Subjects:
Computer Simulation
Lipid Bilayers - chemistry
Membrane Fluidity
Membranes, Artificial
Models, Chemical
Models, Molecular
Models, Statistical
Molecular Conformation
Monte Carlo Method
Phase Transition
Solutions
Solvents - chemistry
Static Electricity
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Summary:A molecular level model for lipid bilayers is presented. Lipids are represented by rigid, asymmetric, soft spherocylinders in implicit solvent. A simple three parameter potential between pairs of lipids gives rise to a rich assortment of phases including (but not limited to) micelles, fluid bilayers, and gel-like bilayers. Monte Carlo simulations have been carried out to verify self-assembly, characterize the phases corresponding to different potential parametrizations, and to quantify the physical properties associated with those parameter sets corresponding to fluid bilayer behavior. The studied fluid bilayers have compressibility moduli in agreement with experimental systems, but display bending moduli at least three times larger than typical biological membranes without cholesterol.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1625913