title: Molecular dynamics simulations of lipid membranes with lateral force: rupture and dynamic properties.
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.
authors.affiliation: Department 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. Electronic address: 081029012@fudan.edu.cn1.
authors.forename: Jun Yu
authors.initials: JY
authors.lastname: Xie
authors.affiliation: Department of Mechanics Engineering and Science, Fudan University, 220 Handan Rd, Shanghai 200433, China; Shanghai Research Center of Acupuncture and Meridians, 199 Guoshoujing Rd, Shanghai 201203, China. Electronic address: ghding@fudan.edu.cn.
authors.forename: Guang Hong
authors.initials: GH
authors.lastname: Ding
authors.affiliation: Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada. Electronic address: mkarttu@gmail.com.
authors.forename: Mikko
authors.initials: M
authors.lastname: Karttunen
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry* / Q000378:metabolism; D002462:Cell Membrane / Q000737:chemistry* / Q000378:metabolism; D008051:Lipid Bilayers / Q000737:chemistry* / Q000378:metabolism; D055595:Mechanical Phenomena; D008563:Membrane Lipids / Q000737:chemistry* / Q000378:metabolism; D056004:Molecular Dynamics Simulation
chemical_list: D008051:Lipid Bilayers; D008563:Membrane Lipids; D015060:1,2-Dipalmitoylphosphatidylcholine
keywords: CDF; DOPC; DPPC; LINCS; Lateral tension; Lipid membrane; MD; Molecular dynamics simulation; PDF; PME; Rupture; SPC; VMD; Visual Molecular Dynamics; cumulative distribution function; dioleoyl-phosphatidylcholine; dipalmitoylphosphatidylcholine; linear constraint solver; molecular dynamics; particle-mesh Ewald; probability density function; simple point charge