Artigo
Molecular model for hydrated biological tissues
Registro en:
Physical Review E, v. 91, n. 6, p. 1-6, 2015.
1539-3755
10.1103/PhysRevE.91.063310
WOS:000356900600011
4785631459929035
0000-0001-8874-6947
Autor
Sato, Erika Tiemi
Rocha, Alexandre Reily [UNESP]
das Chagas e Silva de Carvalho, Luis Felipe
Almeida, Janete Dias [UNESP]
Martinho, Herculano
Resumen
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. 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) Univ Fed ABC, BR-09210580 Santo Andre, SP, Brazil Univ Estadual Paulista, UNESP, Inst Fis Teor, BR-01140070 Sao Paulo, SP, Brazil Dublin Inst Technol, FOCAS Inst, Dublin 8, Ireland Univ Estadual Paulista, UNESP, Inst Ciencia &Tecnol, Dept Biociencias Diagnost Bucal, BR-12245000 Sao Jose Dos Campos, SP, Brazil Univ Estadual Paulista, Instituto de Física Teórica (IFT), BR-01140070 Sao Paulo, SP, Brazil Univ Estadual Paulista, UNESP, Inst Ciencia &Tecnol, Dept Biociencias Diagnost Bucal, BR-12245000 Sao Jose Dos Campos, SP, Brazil