Commun. Comput. Phys., 13 (2013), pp. 1093-1106.


Measuring the Spontaneous Curvature of Bilayer Membranes by Molecular Dynamics Simulations

Han Wang 1*, Dan Hu 2, Pingwen Zhang 3

1 LMAM and School of Mathematical Sciences, Peking University, Beijing, P.R. China; and Institute for Mathematics, Freie Universitat Berlin, Berlin, Germany.
2 Department of Mathematics, MOE-LSC, and Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai, P.R. China.
3 LMAM and School of Mathematical Sciences, Peking University, Beijing, P.R. China.

Received 23 April 2011; Accepted (in revised version) 23 March 2012
Available online 21 September 2012
doi:10.4208/cicp.230411.230312a

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.


Notice: Undefined variable: ams in /var/www/html/issue/abstract/readabs.php on line 163
PACS: 87.16.D-, 82.70.Uv
Key words: Bilayer membrane, Helfrich free energy, spontaneous curvature, molecular dynamics simulation.

*Corresponding author.
Email: han.wang@fu-berlin.de (H. Wang), hudan80@sjtu.edu.cn (D. Hu), pzhang@pku.edu.cn (P. Zhang)
 

The Global Science Journal