Microsolvation of dimethylphosphate: A molecular model for the interaction of cell membranes with water

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dc.citation.journalTitlePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.contributor.authorIbargueen, Cesar
dc.contributor.authorManrique-Moreno, Marcela
dc.contributor.authorHadad, C. Z.
dc.contributor.authorDavid, Jorge
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:38:59Z
dc.date.available2021-03-23T21:38:59Z
dc.date.issued2013-01-01
dc.description.abstractWe present an exhaustive stochastic search of the quantum conformational spaces of the (CH3O)2PO2 - + nH 2O (n = 1,2,3) systems. We uncover structural, conformational and energetic features of the problem. As in the isolated species, clusters containing the gauche-gauche (gg) conformation of dimethylphosphate (DMP -) are energetically preferred, however, contributions from hydrated gauche-anti (ga) and anti-anti (aa) monomers cannot be neglected because such structures are quite common and because they are close in energy to those containing the gg monomer. At least seven distinct types of O?H-O-H contacts lead to DMP- ? water interactions that are always stabilizing, but not strong enough to induce significant changes in the geometries of either DMP- or water units. Our results lead us to postulate DMP- to be a suitable model to study explicit and detailed aspects of microsolvation of cell membranes. This journal is © 2013 the Owner Societies.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1335
dc.identifier.doi10.1039/c2cp42778h
dc.identifier.issn14639076spa
dc.identifier.issn14639084spa
dc.identifier.otherWOS;000314651900022
dc.identifier.otherPUBMED;23344174
dc.identifier.otherSCOPUS;2-s2.0-84873925342
dc.identifier.urihttp://hdl.handle.net/10784/27116
dc.language.isoengeng
dc.publisherROYAL SOC CHEMISTRY
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84873925342&doi=10.1039%2fc2cp42778h&partnerID=40&md5=2a824c97d8c52989f75fc8786104c135
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1463-9076
dc.sourcePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.subject.keywordorganophosphorus compoundeng
dc.subject.keywordphosphoric acid dimethyl estereng
dc.subject.keywordsolventeng
dc.subject.keywordwatereng
dc.subject.keywordarticleeng
dc.subject.keywordcell membraneeng
dc.subject.keywordchemical structureeng
dc.subject.keywordchemistryeng
dc.subject.keywordconformationeng
dc.subject.keywordstatisticseng
dc.subject.keywordstereoisomerismeng
dc.subject.keywordthermodynamicseng
dc.subject.keywordCell Membraneeng
dc.subject.keywordModelseng
dc.subject.keywordMoleculareng
dc.subject.keywordMolecular Conformationeng
dc.subject.keywordOrganophosphorus Compoundseng
dc.subject.keywordSolventseng
dc.subject.keywordStereoisomerismeng
dc.subject.keywordStochastic Processeseng
dc.subject.keywordThermodynamicseng
dc.subject.keywordWatereng
dc.titleMicrosolvation of dimethylphosphate: A molecular model for the interaction of cell membranes with watereng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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