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dc.contributor.authorParton, D.L.
dc.contributor.authorAkhmatskaya, E. 
dc.contributor.authorSansom, M.S.P.
dc.date.accessioned2017-02-21T08:16:48Z
dc.date.available2017-02-21T08:16:48Z
dc.date.issued2012-12-31
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/20.500.11824/418
dc.description.abstractThe antimicrobial peptide maculatin 1.1 (M1.1) is an amphipathic α-helix that permeabilizes lipid bilayers. In coarse-grained molecular dynamics (CG MD) simulations, M1.1 has previously been shown to form membrane-spanning aggregates in DPPC bilayers. In this study, a simple multiscale methodology has been applied to allow sampling of important regions of the free energy surface at higher resolution. Thus, by back-converting the CG configurations to atomistic representations, it is shown that water is able to permeate through the M1.1 aggregates. Investigation of aggregate stoichiometry shows that at least six peptides are required for water permeation. The aggregates are dynamically disordered structures, and water flux occurs through irregular, fluctuating channels. The results are discussed in relation to experimental data and other simulations of antimicrobial peptides.
dc.formatapplication/pdf
dc.language.isoengen_US
dc.rightsReconocimiento-NoComercial-CompartirIgual 3.0 Españaen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/es/en_US
dc.titleMultiscale simulations of the antimicrobial peptide maculatin 1.1: Water permeation through disordered aggregates
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.1021/jp212358y
dc.relation.publisherversionhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84864227931&doi=10.1021%2fjp212358y&partnerID=40&md5=ad24293be9a34c1a5c461ee971a9cbe0
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessen_US
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionen_US
dc.journal.titleJournal of Physical Chemistry Ben_US


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Reconocimiento-NoComercial-CompartirIgual 3.0 España
Except where otherwise noted, this item's license is described as Reconocimiento-NoComercial-CompartirIgual 3.0 España