Molecular dynamics simulations of lipid membranes with lateral force: rupture and dynamic properties
Jun Yu Xie1, Guang Hong Ding2, Mikko Karttunen3
1Department of Mechanics Engineering and Science, Fudan University, 220 Handan Rd, Shanghai 200433, China; Department of Applied Mathematics, The University of Western Ontario, 1151 Richmond St. North, London, Ontario N6A 3K7, Canada.
Abstract:
Membranes' response to lateral tension, and eventual rupture, remains poorly understood. In this study, pure dipalmitoylphosphatidylcholine (DPPC) lipid bilayers, under tension/pressure, were studied using molecular dynamics (MD) simulations. The irreversible membrane breakdown is demonstrated to depend on the amplitude of lateral tension, loading rate, and the size of the bilayer. In all of our simulations, -200bar lateral pressure was found to be enough to rupture lipid membrane regardless of the loading rate or the membrane size. Loading rate and membrane size had a significant impact on rupture. A variety of dynamic properties of lipid molecules, probability distribution of area per lipid particularly, have been determined, and found to be fundamental for describing membrane behavior in detail, thus providing the quantitative description for the requirement of membrane rupture.
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