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dc.contributor.authorPickholz, Monica
dc.contributor.authorFraceto, Leonardo Fernandes [UNESP]
dc.contributor.authorde Paula, Eneida
dc.date.accessioned2014-05-20T13:12:11Z
dc.date.available2014-05-20T13:12:11Z
dc.date.issued2008-11-05
dc.identifierhttp://dx.doi.org/10.1002/qua.21767
dc.identifier.citationInternational Journal of Quantum Chemistry. Hoboken: John Wiley & Sons Inc, v. 108, n. 13, p. 2386-2391, 2008.
dc.identifier.issn0020-7608
dc.identifier.urihttp://hdl.handle.net/11449/168
dc.description.abstractIn this work, we report a 20-ns constant pressure molecular dynamics simulation of prilocaine (PLC), in amine-amide local anesthetic, in a hydrated liquid crystal bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine. The partition of PLC induces the lateral expansion of the bilayer and a concomitant contraction in its thickness. PLC molecules are preferentially found in the hydrophobic acyl chains region, with a maximum probability at similar to 12 angstrom from the center of the bilayer (between the C(4) and C(5) methylene groups). A decrease in the acyl chain segmental order parameter, vertical bar S-CD vertical bar, compared to neat bilayers, is found, in good agreement with experimental H-2-NMR studies. The decrease in vertical bar S-CD vertical bar induced by PLC is attributed to a larger accessible volume per lipid in the acyl chain region. (C) 2008 Wiley Periodicals, Inc.en
dc.format.extent2386-2391
dc.language.isoeng
dc.publisherJohn Wiley & Sons Inc
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.sourceWeb of Science
dc.subjectmolecular dynamicsen
dc.subjectlipid bilayeren
dc.subjectprilocaineen
dc.subjectlocal anestheticen
dc.titleDistribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulationsen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dcterms.rightsHolderJohn Wiley & Sons Inc
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.description.affiliationUniv Estadual Campinas, Dept Bioquim, Inst Biol, BR-13083970 Campinas, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, Dept Engn Ambiental, BR-18087180 Sorocaba, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Engn Ambiental, BR-18087180 Sorocaba, SP, Brazil
dc.identifier.doi10.1002/qua.21767
dc.identifier.wosWOS:000259708300010
dc.rights.accessRightsAcesso restrito
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Ciência e Tecnologia, Sorocabapt
unesp.author.orcid0000-0002-2827-2038[2]
dc.relation.ispartofjcr2.568
dc.relation.ispartofsjr1,003
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