Molecular Description of Surfactant-like Peptide Based Membranes

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dc.contributor.authorColherinhas, Guilherme
dc.contributor.authorFileti, Eudes [UNIFESP]
dc.contributor.institutionUniversidade Federal de Goiás (UFG)
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.date.accessioned2016-01-24T14:37:17Z
dc.date.available2016-01-24T14:37:17Z
dc.date.issued2014-05-08
dc.description.abstractFor first time surfactant-like peptide (SLP) based membranes were investigated by full atomistic molecular dynamics simulations. Two different classes of membranes were simulated to quantify the impact of both nonpolar tail and hydrophilic head on the membrane properties. Structural analysis in terms of planar RDFs, density mass profiles, and 2D thickness maps was performed to evaluate the influence of the hydrophobic tail and hydrophilic head in the membrane structural pattern. Unlike what is observed in case of SLP membrane, a lipid membrane has low and short-range local ordering that imposes a significant difference between the two types of membranes. While the lipid membrane interactions are mainly van der Waals for the SLP membrane, both contributions are relevant. This result indirectly implies lower conformational flexibility of SLP and, therefore, their lower potential for live systems. On the basis of the pattern of structuring the membrane in equilibrium, we classified roughly into three different types: (a) those uniform and well ordered, with small variations in thickness and without water inside and therefore no flaw in the hydrogen bond network, (b) those with appreciable variations in structure, with fixed small holes that act as pores for water confinement and defects in the hydrogen bonding network, and (c) a group that has the same properties of the group (a) but present an undulating surface rather than a planar surface.en
dc.description.affiliationUniv Fed Goias, CEPAE, Dept Fis, BR-74001970 Goiania, Go, Brazil
dc.description.affiliationUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUnifespUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.format.extent9598-9603
dc.identifierhttp://dx.doi.org/10.1021/jp502420x
dc.identifier.citationJournal of Physical Chemistry C. Washington: Amer Chemical Soc, v. 118, n. 18, p. 9598-9603, 2014.
dc.identifier.doi10.1021/jp502420x
dc.identifier.issn1932-7447
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/37766
dc.identifier.wosWOS:000335878900034
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.titleMolecular Description of Surfactant-like Peptide Based Membranesen
dc.typeinfo:eu-repo/semantics/article
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