Measuring the spontaneous curvature of bilayer membranes by molecular dynamics simulations

Han Wang, Dan Hu, Pingwen Zhang

Research output: Contribution to journalArticlepeer-review

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 2013

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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