Molecular model for hydrated biological tissues

Detalhes bibliográficos
Autor(a) principal: Sato, Erika Tiemi
Data de Publicação: 2015
Outros Autores: Rocha, Alexandre Reily [UNESP], De Carvalho, Luis Felipe Das Chagas E Silva, Almeida, Janete Dias [UNESP], Martinho, Herculano
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1103/PhysRevE.91.063310
http://hdl.handle.net/11449/171929
Resumo: A 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.
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spelling Molecular model for hydrated biological tissuesA 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.Universidade Federal Do ABC, Av. dos Estados, 5001, BanguInstituto de Física Teórica, Universidade Estadual Paulista (UNESP), R. Dr. Bento Teobaldo Ferraz, 271 - Bloco IIFOCAS Institute, Dublin Institute of Technology, Camben RowDepto. de Biociências e Diagnóstico Bucal, Instituto de Ciência e Tecnologia, Universidade Estadual Paulista (UNESP), Av. Eng. Francisco José Longo, 777Instituto de Física Teórica, Universidade Estadual Paulista (UNESP), R. Dr. Bento Teobaldo Ferraz, 271 - Bloco IIDepto. de Biociências e Diagnóstico Bucal, Instituto de Ciência e Tecnologia, Universidade Estadual Paulista (UNESP), Av. Eng. Francisco José Longo, 777Universidade Federal do ABC (UFABC)Universidade Estadual Paulista (Unesp)FOCAS Institute, Dublin Institute of TechnologySato, Erika TiemiRocha, Alexandre Reily [UNESP]De Carvalho, Luis Felipe Das Chagas E SilvaAlmeida, Janete Dias [UNESP]Martinho, Herculano2018-12-11T16:57:46Z2018-12-11T16:57:46Z2015-06-25info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.1103/PhysRevE.91.063310Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, v. 91, n. 6, 2015.1550-23761539-3755http://hdl.handle.net/11449/17192910.1103/PhysRevE.91.0633102-s2.0-849370108132-s2.0-84937010813.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysical Review E - Statistical, Nonlinear, and Soft Matter Physicsinfo:eu-repo/semantics/openAccess2023-10-01T06:01:09Zoai:repositorio.unesp.br:11449/171929Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T13:38:04.952909Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Molecular model for hydrated biological tissues
title Molecular model for hydrated biological tissues
spellingShingle Molecular model for hydrated biological tissues
Sato, Erika Tiemi
title_short Molecular model for hydrated biological tissues
title_full Molecular model for hydrated biological tissues
title_fullStr Molecular model for hydrated biological tissues
title_full_unstemmed Molecular model for hydrated biological tissues
title_sort Molecular model for hydrated biological tissues
author Sato, Erika Tiemi
author_facet Sato, Erika Tiemi
Rocha, Alexandre Reily [UNESP]
De Carvalho, Luis Felipe Das Chagas E Silva
Almeida, Janete Dias [UNESP]
Martinho, Herculano
author_role author
author2 Rocha, Alexandre Reily [UNESP]
De Carvalho, Luis Felipe Das Chagas E Silva
Almeida, Janete Dias [UNESP]
Martinho, Herculano
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade Federal do ABC (UFABC)
Universidade Estadual Paulista (Unesp)
FOCAS Institute, Dublin Institute of Technology
dc.contributor.author.fl_str_mv Sato, Erika Tiemi
Rocha, Alexandre Reily [UNESP]
De Carvalho, Luis Felipe Das Chagas E Silva
Almeida, Janete Dias [UNESP]
Martinho, Herculano
description A 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.
publishDate 2015
dc.date.none.fl_str_mv 2015-06-25
2018-12-11T16:57:46Z
2018-12-11T16:57:46Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1103/PhysRevE.91.063310
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, v. 91, n. 6, 2015.
1550-2376
1539-3755
http://hdl.handle.net/11449/171929
10.1103/PhysRevE.91.063310
2-s2.0-84937010813
2-s2.0-84937010813.pdf
url http://dx.doi.org/10.1103/PhysRevE.91.063310
http://hdl.handle.net/11449/171929
identifier_str_mv Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, v. 91, n. 6, 2015.
1550-2376
1539-3755
10.1103/PhysRevE.91.063310
2-s2.0-84937010813
2-s2.0-84937010813.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808128255747686400

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