Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 37, Issue 12, Pages 1112-1118Publisher
WILEY
DOI: 10.1002/jcc.24324
Keywords
coarse-grained force field; mixed lipid bilayer; area per lipid; implicit solvent; molecular dynamics
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Funding
- University of New England
- Direct For Biological Sciences
- Div Of Molecular and Cellular Bioscience [1516826] Funding Source: National Science Foundation
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Coarse grain simulation of proteins in their physiological membrane environment can offer insight across timescales, but requires a comprehensive force field. Parameters are explored for multicomponent bilayers composed of unsaturated lipids DOPC and DOPE, mixed-chain saturation POPC and POPE, and anionic lipids found in bacteria: POPG and cardiolipin. A nonbond representation obtained from multiscale force matching is adapted for these lipids and combined with an improved bonding description of cholesterol. Equilibrating the area per lipid yields robust bilayer simulations and properties for common lipid mixtures with the exception of pure DOPE, which has a known tendency to form nonlamellar phase. The models maintain consistency with an existing lipid-protein interaction model, making the force field of general utility for studying membrane proteins in physiologically representative bilayers. (c) 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
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