Mechanical properties of lipid bilayers from molecular dynamics simulation

Lipid areas (A(l)), bilayer area compressibilities (K-A), bilayer bending constants (K-C), and monolayer spontaneous curvatures (c(0)) from simulations using the CHARMM36 force field are reported for 12 representative homogenous lipid bilayers. A(l) (or their surrogate, the average deuterium order parameter in the "plateau region" of the chain) agree very well with experiment, as do the K-A. Simulated K-C are in near quantitative agreement with vesicle flicker experiments, but are somewhat larger than K-C from X-ray, pipette aspiration, and neutron spin echo for saturated lipids. Spontaneous curvatures of bilayer leaflets from the simulations are approximately 30% smaller than experimental values of monolayers in the inverse hexagonal phase. Published by Elsevier Ireland Ltd.