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dc.contributor.authorTahir, Mukarram A
dc.contributor.authorVan Lehn, Reid C
dc.contributor.authorChoi, Shinhyun
dc.contributor.authorAlexander-Katz, Alfredo
dc.date.accessioned2017-05-30T13:46:51Z
dc.date.available2017-05-30T13:46:51Z
dc.date.issued2016-01
dc.date.submitted2016-01
dc.identifier.issn00052736
dc.identifier.urihttp://hdl.handle.net/1721.1/109406
dc.description.abstractThe stochastic protrusion of hydrophobic lipid tails into solution, a subclass of hydrophobic membrane defects, has recently been shown to be a critical step in a number of biological processes like membrane fusion. Understanding the factors that govern the appearance of lipid tail protrusions is critical for identifying membrane features that affect the rate of fusion or other processes that depend on contact with solvent-exposed lipid tails. In this work, we utilize atomistic molecular dynamics simulations to characterize the likelihood of tail protrusions in phosphotidylcholine lipid bilayers of varying composition, curvature, and hydration. We distinguish two protrusion modes corresponding to atoms near the end of the lipid tail or near the glycerol group. Through potential of mean force calculations, we demonstrate that the thermodynamic cost for inducing a protrusion depends on tail saturation but is insensitive to other bilayer structural properties or hydration above a threshold value. Similarly, highly curved vesicles or micelles increase both the overall frequency of lipid tail protrusions as well as the preference for splay protrusions, both of which play an important role in driving membrane fusion. In multi-component bilayers, however, the incidence of protrusion events does not clearly depend on the mismatch between tail length or tail saturation of the constituent lipids. Together, these results provide significant physical insight into how system components might affect the appearance of protrusions in biological membranes, and help explain the roles of composition or curvature-modifying proteins in membrane fusion.en_US
dc.description.sponsorshipNational Science Foundation (U.S.). MRSEC Program (award number DMR-0819762)en_US
dc.description.sponsorshipNational Science Foundation (U.S.). Faculty Early Career Development Program (Award No. DMR-1054671)en_US
dc.description.sponsorshipUnited States. Department of Energy. Computational Science Graduate Fellowship Program (grant number DE-FG02-97ER25308)en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (grant number OCI-1053575)en_US
dc.language.isoen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.bbamem.2016.01.026en_US
dc.rightsCreative Commons Attribution-NonCommercial-NoDerivs Licenseen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.sourceProf. Alexander-Katz via Angie Locknaren_US
dc.titleSolvent-exposed lipid tail protrusions depend on lipid membrane composition and curvatureen_US
dc.typeArticleen_US
dc.identifier.citationTahir, Mukarram A., Reid C. Van Lehn, S.H. Choi, and Alfredo Alexander-Katz. “Solvent-Exposed Lipid Tail Protrusions Depend on Lipid Membrane Composition and Curvature.” Biochimica et Biophysica Acta (BBA) - Biomembranes 1858, no. 6 (June 2016): 1207–1215.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.mitauthorTahir, Mukarram A
dc.contributor.mitauthorVan Lehn, Reid C
dc.contributor.mitauthorChoi, Shinhyun
dc.contributor.mitauthorAlexander-Katz, Alfredo
dc.relation.journalBiochimica et Biophysica Acta (BBA) - Biomembranesen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsTahir, Mukarram A.; Van Lehn, Reid C.; Choi, S.H.; Alexander-Katz, Alfredoen_US
dspace.embargo.termsNen_US
dc.identifier.orcidhttps://orcid.org/0000-0002-8205-9158
dc.identifier.orcidhttps://orcid.org/0000-0001-5554-1283
mit.licensePUBLISHER_CCen_US


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