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Molecular model for hydrated biological tissues

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dc.contributor.authorSato, Erika Tiemi
dc.contributor.authorRocha, Alexandre Reily [UNESP]
dc.contributor.authordas Chagas e Silva de Carvalho, Luis Felipe
dc.contributor.authorAlmeida, Janete Dias [UNESP]
dc.contributor.authorMartinho, Herculano
dc.contributor.institutionUniversidade Federal do ABC (UFABC)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionDublin Inst Technol
dc.date.accessioned2015-10-21T20:11:00Z
dc.date.available2015-10-21T20:11:00Z
dc.date.issued2015-06-25
dc.description.abstractA density-functional microscopic model for soft tissues (STmod) is presented. The model was based on a prototype molecular structure from experimentally resolved type I collagen peptide residues and water clusters treated in periodic boundary conditions. We obtained the optimized geometry, binding and coupling energies, dipole moments, and vibrational frequencies. The results concerning the stability of the confined water clusters, the water-water, and water-collagen interactions were successfully correlated to some important experimental trends of normal and inflammatory tissues.en
dc.description.affiliationUniv Fed ABC, BR-09210580 Santo Andre, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, UNESP, Inst Fis Teor, BR-01140070 Sao Paulo, SP, Brazil
dc.description.affiliationDublin Inst Technol, FOCAS Inst, Dublin 8, Ireland
dc.description.affiliationUniv Estadual Paulista, UNESP, Inst Ciencia &Tecnol, Dept Biociencias Diagnost Bucal, BR-12245000 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Instituto de Física Teórica (IFT), BR-01140070 Sao Paulo, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, UNESP, Inst Ciencia &Tecnol, Dept Biociencias Diagnost Bucal, BR-12245000 Sao Jose Dos Campos, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.format.extent1-6
dc.identifierhttp://journals.aps.org/pre/abstract/10.1103/PhysRevE.91.063310
dc.identifier.citationPhysical Review E, v. 91, n. 6, p. 1-6, 2015.
dc.identifier.doi10.1103/PhysRevE.91.063310
dc.identifier.issn1539-3755
dc.identifier.lattes4785631459929035
dc.identifier.orcid0000-0001-8874-6947
dc.identifier.urihttp://hdl.handle.net/11449/129001
dc.identifier.wosWOS:000356900600011
dc.language.isoeng
dc.publisherAmer Physical Soc
dc.relation.ispartofPhysical Review E
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleMolecular model for hydrated biological tissuesen
dc.typeArtigo
dcterms.licensehttp://publish.aps.org/authors/transfer-of-copyright-agreement
dcterms.rightsHolderAmer Physical Soc
dspace.entity.typePublication
unesp.author.lattes4785631459929035[2]
unesp.author.orcid0000-0001-8874-6947[2]
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Ciência e Tecnologia, São José dos Campospt
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Física Teórica (IFT), São Paulopt
unesp.departmentBiociências e Diagnóstico Bucal - ICTpt

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São Paulo - IFT - Instituto de Física Teórica
São José dos Campos - ICT - Instituto de Ciência e Tecnologia