title: Mechanical properties of lipid bilayers from molecular dynamics simulation.
abstract: Lipid areas (Aℓ), bilayer area compressibilities (KA), bilayer bending constants (KC), and monolayer spontaneous curvatures (c0) from simulations using the CHARMM36 force field are reported for 12 representative homogenous lipid bilayers. Aℓ (or their surrogate, the average deuterium order parameter in the "plateau region" of the chain) agree very well with experiment, as do the KA. Simulated KC are in near quantitative agreement with vesicle flicker experiments, but are somewhat larger than KC 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.
authors.affiliation: Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD 20892, United States.
authors.forename: Richard M
authors.initials: RM
authors.lastname: Venable
authors.affiliation: Department of Chemistry and Biochemistry, and Department of Physics, University of California, Santa Barbara, CA 93106, United States.
authors.forename: Frank L H
authors.initials: FLH
authors.lastname: Brown
authors.affiliation: Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD 20892, United States. Electronic address: pastorr@nhlbi.nih.gov.
authors.forename: Richard W
authors.initials: RW
authors.lastname: Pastor
mesh_terms: D008051:Lipid Bilayers / Q000737:chemistry*; D055595:Mechanical Phenomena; D056004:Molecular Dynamics Simulation
chemical_list: D008051:Lipid Bilayers
keywords: Area compressibility modulus; Area per lipid; Bending modulus; CHARMM 36 force field; Gaussian curvature modulus; Spontaneous curvature