Model parameters for simulation of physiological lipids

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. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. A new model is constructed for general simulations of transmembrane proteins in the presence of physiological membrane environments. Multiple‐component bilayers are tested for lipid mixtures commonly found in eukaryotic and prokaryotic membranes. The measured area per lipid and lipid–lipid association are consistent with available experimental data and provide insight into the balance of forces acting on membranes.