title: Determination of biomembrane bending moduli in fully atomistic simulations.
abstract: The bilayer bending modulus (Kc) is one of the most important physical constants characterizing lipid membranes, but precisely measuring it is a challenge, both experimentally and computationally. Experimental measurements on chemically identical bilayers often differ depending upon the techniques employed, and robust simulation results have previously been limited to coarse-grained models (at varying levels of resolution). This Communication demonstrates the extraction of Kc from fully atomistic molecular dynamics simulations for three different single-component lipid bilayers (DPPC, DOPC, and DOPE). The results agree quantitatively with experiments that measure thermal shape fluctuations in giant unilamellar vesicles. Lipid tilt, twist, and compression moduli are also reported.
authors.affiliation: Department of Physics and ‡Department of Chemistry and Biochemistry, University of California , Santa Barbara, California 93106, United States.
authors.forename: Zachary A
authors.initials: ZA
authors.lastname: Levine
authors.forename: Richard M
authors.initials: RM
authors.lastname: Venable
authors.forename: Max C
authors.initials: MC
authors.lastname: Watson
authors.forename: Michael G
authors.initials: MG
authors.lastname: Lerner
authors.forename: Joan-Emma
authors.initials: JE
authors.lastname: Shea
authors.forename: Richard W
authors.initials: RW
authors.lastname: Pastor
authors.forename: Frank L H
authors.initials: FL
authors.lastname: Brown
mesh_terms: D008051:Lipid Bilayers / Q000737:chemistry*; D056004:Molecular Dynamics Simulation
chemical_list: D008051:Lipid Bilayers