A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation

Shuhei Kawamoto, Takenobu Nakamura, Steven O. Nielsen, Wataru Shinoda

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    20 Citations (Scopus)

    Abstract

    A new method is proposed to estimate the bending rigidity of lipid membranes from molecular dynamics simulations. An external cylindrical guiding potential is used to impose a sinusoidal deformation to a planar membrane. The bending rigidity is obtained from the mean force acting on the cylinder by calibrating against a discretized Helfrich model that accounts for thermal fluctuations of the membrane surface. The method has been successfully applied to a dimyristoyl phosphatidylcholine bilayer simulated with a coarse-grained model. A well-converged bending rigidity was obtained for the tension-free membrane and showed reasonable agreement with that obtained from the height fluctuation spectrum.

    Original languageEnglish
    Article number034108
    JournalJournal of Chemical Physics
    Volume139
    Issue number3
    DOIs
    Publication statusPublished - 2013 Jul 21

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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