Molecular dynamics simulations of lipid membranes with lateral force: Rupture and dynamic properties
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- 作者：Jun Yu Xie ; Guang Hong Ding ; Mikko Karttunen
- 关键词：DPPC ; dipalmitoylphosphatidylcholine ; MD ; molecular dynamics ; DOPC ; dioleoyl-phosphatidylcholine ; VMD ; Visual Molecular Dynamics ; SPC ; simple point charge ; LINCS ; linear constraint solver ; PME ; particle-mesh Ewald ; PDF ; probability density function ; CDF ; cumulative distribution function
- 刊名：Biochimica et Biophysica Acta (BBA)/Biomembranes
- 出版年：March, 2014
- 年：2014
- 卷：1838
- 期：3
- 页码：994-1002
- 全文大小：2075 K
文摘
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, 鈭?#xA0;200 bar 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.