Molecular model for hydrated biological tissues
Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
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Data(s) |
21/10/2015
21/10/2015
25/06/2015
|
Resumo |
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) 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. |
Formato |
1-6 |
Identificador |
http://journals.aps.org/pre/abstract/10.1103/PhysRevE.91.063310 Physical Review E, v. 91, n. 6, p. 1-6, 2015. 1539-3755 http://hdl.handle.net/11449/129001 http://dx.doi.org/10.1103/PhysRevE.91.063310 WOS:000356900600011 |
Idioma(s) |
eng |
Publicador |
Amer Physical Soc |
Relação |
Physical Review E |
Direitos |
closedAccess |
Tipo |
info:eu-repo/semantics/article |