title: Model parameters for simulation of physiological lipids.
abstract: 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.
authors: Department of Pharmaceutical Sciences, College of Pharmacy, University of New England, 716 Stevens Ave, Portland, Maine, 04103.
authors: Ronald D
authors: RD
authors: Hills
authors: Department of Pharmaceutical Sciences, College of Pharmacy, University of New England, 716 Stevens Ave, Portland, Maine, 04103.
authors: Nicholas
authors: N
authors: McGlinchey
mesh_terms: D008051:Lipid Bilayers / Q000737:chemistry; D008563:Membrane Lipids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation
chemical_list: D008051:Lipid Bilayers; D008563:Membrane Lipids
keywords: area per lipid; coarse-grained force field; implicit solvent; mixed lipid bilayer; molecular dynamics