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dc.contributor.authorFlenner, Elijah J.eng
dc.contributor.authorDas, Jhumaeng
dc.contributor.authorRheinstädter, Maikel C.eng
dc.contributor.authorKosztin, Ioaneng
dc.date.issued2009eng
dc.descriptionURL:http://link.aps.org/doi/10.1103/PhysRevE.79.011907 DOI:10.1103/PhysRevE.79.011907eng
dc.description.abstractWe use a long, all-atom molecular-dynamics MD simulation combined with theoretical modeling to investigate the dynamics of selected lipid atoms and lipid molecules in a hydrated diyristoyl-phosphatidylcholine lipid bilayer. From the analysis of a 0.1 s MD trajectory, we find that the time evolution of the mean-square displacement, r t 2 , of lipid atoms and molecules exhibits three well-separated dynamical regions: i ballistic, with r t 2 t2 for t 10 fs; ii subdiffusive, with r t 2 t with 1 for 10 ps t 10 ns; and iii Fickian diffusion, with r t 2 t for t 30 ns. We propose a memory-function approach for calculating r t 2 over the entire time range extending from the ballistic to the Fickian diffusion regimes. The results are in very good agreement with the ones from the MD simulations. We also examine the implications of the presence of the subdiffusive dynamics of lipids on the self-intermediate scattering function and the incoherent dynamic structure factor measured in neutron-scattering experiments.eng
dc.description.sponsorshipWe gratefully acknowledge the computer time that was generously provided by the University of Missouri Bioinformatics Consortium. E.F. acknowledges partial support of NSF Grant No. CHE 0517709.eng
dc.identifier.citationPhys. Rev. E 79, 011907 (2009)eng
dc.identifier.issn1539-3755eng
dc.identifier.urihttp://hdl.handle.net/10355/8211eng
dc.languageEnglisheng
dc.publisherAmerican Physical Societyeng
dc.relation.ispartofcollectionUniversity of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publicationseng
dc.subjectBrowninan dynamicseng
dc.subject.lcshMolecular dynamicseng
dc.subject.lcshBilayer lipid membraneseng
dc.subject.lcshX-rays -- Scatteringeng
dc.subject.lcshNeutrons -- Scatteringeng
dc.titleSubdiffusion and lateral diffusion coefficient of lipid atoms and molecules in phospholipid bilayerseng
dc.typeArticleeng


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