Measuring the spontaneous curvature of bilayer membranes by molecular dynamics simulations

Han Wang, Dan Hu, Pingwen Zhang

    Research output: Contribution to journalArticle

    Abstract

    We propose a mathematically rigorous method to measure the spontaneous curvature of a bilayer membrane by molecular dynamics (MD) simulation, which provides description of the molecular mechanisms that cause the spontaneous curvature. As a main result, for the membrane setup investigated, the spontaneous curvature is proved to be a constant plus twice the mean curvature of the membrane in its tensionless ground state. The spontaneous curvature due to the built-in transbilayer asymmetry of the membrane in terms of lipid shape is studied by the proposed method. A linear dependence of the spontaneous curvature with respect to the head-bead diameter difference and the lipid mixing ratio is discovered. The consistency with the theoretical results provides evidence supporting the validity of our method.

    Original languageEnglish (US)
    Pages (from-to)1093-1106
    Number of pages14
    JournalCommunications in Computational Physics
    Volume13
    Issue number4
    DOIs
    StatePublished - Apr 1 2013

    Fingerprint

    curvature
    molecular dynamics
    membranes
    simulation
    lipids
    mixing ratios
    beads
    asymmetry
    ground state
    causes

    Keywords

    • Bilayer membrane
    • Helfrich free energy
    • Molecular dynamics simulation
    • Spontaneous curvature

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

    Cite this

    Measuring the spontaneous curvature of bilayer membranes by molecular dynamics simulations. / Wang, Han; Hu, Dan; Zhang, Pingwen.

    In: Communications in Computational Physics, Vol. 13, No. 4, 01.04.2013, p. 1093-1106.

    Research output: Contribution to journalArticle

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