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Measuring the Spontaneous Curvature of Bilayer Membranes by Molecular Dynamics Simulations

Published online by Cambridge University Press:  03 June 2015

Han Wang ,
Dan Hu  and
Pingwen Zhang
Han Wang*
Affiliation:
LMAM and School of Mathematical Sciences, Peking University, Beijing, P.R. China Institute for Mathematics, Freie Universität Berlin, Berlin, Germany
Dan Hu*
Affiliation:
Department of Mathematics, MOE-LSC, and Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai, P.R. China
Pingwen Zhang*
Affiliation:
LMAM and School of Mathematical Sciences, Peking University, Beijing, P.R. China
*
Corresponding author.Email:han.wang@fu-berlin.de
Email:hudan80@sjtu.edu.cn
Email:pzhang@pku.edu.cn
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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.

Keywords

87.16.D-82.70.UvBilayer membraneHelfrich free energyspontaneous curvaturemolecular dynamics simulation
Type
Research Article
Information
Communications in Computational Physics , Volume 13 , Issue 4 , April 2013 , pp. 1093 - 1106
Copyright
Copyright © Global Science Press Limited 2013

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