First-principles calculations of Raman vibrational modes in the fingerprint region for connective tissue

Autor(es)

Sato, E. T. ^[1] ; Martinho, H. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, Av Estados 5001, BR-09210580 Santo Andre, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: BIOMEDICAL OPTICS EXPRESS; v. 9, n. 4, p. 1728-1734, APR 1 2018.
• Citações Web of Science: 1

Resumo

Vibrational spectroscopy has been widely employed to unravel the physical-chemical properties of biological systems. Due to its high sensitivity to monitoring real time ``in situ{''} changes, Raman spectroscopy has been successfully employed, e.g., in biomedicine, metabolomics, and biomedical engineering. The interpretation of Raman spectra in these cases is based on the isolated macromolecules constituent vibrational assignment. Due to this, probing the anharmonic or the mutual interactions among specific moieties/side chains is a challenge. We present a complete vibrational modes calculation for connective tissue in the fingerprint region (800 - 1800 cm(-1)) using first-principles density functional theory. Our calculations accounted for the inherent complexity of the spectral features of this region and useful spectral markers for biological processes were unambiguously identified. Our results indicated that important spectral features correlated to molecular characteristics have been ignored in the current tissue spectral bands assignments. In particular, we found that the presence of confined water is mainly responsible for the observed spectral complexity. (c) 2018 Optical Society of America under the terms of the OSA Open Access Publishing Agreement (AU)

• Processo FAPESP: 11/19924-2 - Estudo e desenvolvimento de novos materiais avançados: eletrônicos, magnéticos e nanoestruturados: uma abordagem interdisciplinar
• Beneficiário: Carlos Rettori
• Modalidade de apoio: Auxílio à Pesquisa - Temático