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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.authorDe Carvalho, Luis Felipe Das Chagas E Silva
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.institutionFOCAS Institute, Dublin Institute of Technology
dc.date.accessioned2018-12-11T16:57:46Z
dc.date.available2018-12-11T16:57:46Z
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.affiliationUniversidade Federal Do ABC, Av. dos Estados, 5001, Bangu
dc.description.affiliationInstituto de Física Teórica, Universidade Estadual Paulista (UNESP), R. Dr. Bento Teobaldo Ferraz, 271 - Bloco II
dc.description.affiliationFOCAS Institute, Dublin Institute of Technology, Camben Row
dc.description.affiliationDepto. de Biociências e Diagnóstico Bucal, Instituto de Ciência e Tecnologia, Universidade Estadual Paulista (UNESP), Av. Eng. Francisco José Longo, 777
dc.description.affiliationUnespInstituto de Física Teórica, Universidade Estadual Paulista (UNESP), R. Dr. Bento Teobaldo Ferraz, 271 - Bloco II
dc.description.affiliationUnespDepto. de Biociências e Diagnóstico Bucal, Instituto de Ciência e Tecnologia, Universidade Estadual Paulista (UNESP), Av. Eng. Francisco José Longo, 777
dc.identifierhttp://dx.doi.org/10.1103/PhysRevE.91.063310
dc.identifier.citationPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics, v. 91, n. 6, 2015.
dc.identifier.dimensionspub.1060747711
dc.identifier.doi10.1103/PhysRevE.91.063310
dc.identifier.file2-s2.0-84937010813.pdf
dc.identifier.issn1550-2376
dc.identifier.issn1539-3755
dc.identifier.issn2470-0045
dc.identifier.issn2470-0053
dc.identifier.orcid0000-0001-8874-6947
dc.identifier.orcid0000-0003-1063-4624
dc.identifier.orcid0000-0003-4596-9715
dc.identifier.pmid26172825
dc.identifier.scopus2-s2.0-84937010813
dc.identifier.urihttp://hdl.handle.net/11449/171929
dc.language.isoeng
dc.publisherAmerican Physical Society (APS)
dc.relation.ispartofPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
dc.rights.accessRightsAcesso abertopt
dc.sourceScopus
dc.sourceDimensions
dc.titleMolecular model for hydrated biological tissuesen
dc.typeArtigopt
dspace.entity.typePublication
relation.isOrgUnitOfPublicationc73b286a-b5fa-4312-a7ec-62f987e7b514
relation.isOrgUnitOfPublication41d94a5b-139b-457c-90a7-77b71f4e94df
relation.isOrgUnitOfPublication.latestForDiscoveryc73b286a-b5fa-4312-a7ec-62f987e7b514
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