title: Molecular model for hydrated biological tissues.
abstract: 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.
authors.affiliation: Universidade Federal do ABC, Av. dos Estados, 5001, Bangu, 09210-580, Santo André-SP, Brazil.
authors.forename: Erika Tiemi
authors.initials: ET
authors.lastname: Sato
authors.affiliation: Instituto de Física Teórica, Universidade Estadual Paulista (UNESP), R. Dr. Bento Teobaldo Ferraz, 271 - Bloco II, Barra-Funda, 01140-070, São Paulo-SP, Brazil.
authors.forename: Alexandre Reily
authors.initials: AR
authors.lastname: Rocha
authors.affiliation: FOCAS Institute, Dublin Institute of Technology, Camben Row, Dublin 8, Ireland.
authors.forename: Luis Felipe das Chagas e Silva
authors.initials: LF
authors.lastname: de Carvalho
authors.affiliation: Depto. de Biociências e Diagnóstico Bucal, Instituto de Ciência e Tecnologia, Campus São José dos Campos, Universidade Estadual Paulista (UNESP), Av. Eng. Francisco José Longo, 777, Jardim São Dimas, 12245-000, São José dos Campos-SP, Brazil.
authors.forename: Janete Dias
authors.initials: JD
authors.lastname: Almeida
authors.affiliation: Universidade Federal do ABC, Av. dos Estados, 5001, Bangu, 09210-580, Santo André-SP, Brazil.
authors.forename: Herculano
authors.initials: H
authors.lastname: Martinho
mesh_terms: D024042:Collagen Type I / Q000378:metabolism*; D008958:Models, Molecular; D011487:Protein Conformation; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000378:metabolism*
chemical_list: D024042:Collagen Type I; D014867:Water