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1 results

  • Measuring the Spontaneous Curvature of Bilayer Membranes by Molecular Dynamics Simulations

  • Han Wang, Dan Hu, Pingwen Zhang
  • Journal:
    Communications in Computational Physics / Volume 13 / Issue 4 / April 2013
    Published online by Cambridge University Press:
    03 June 2015, pp. 1093-1106
    Print publication:
    April 2013

  • 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.