Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

• DOI: 10.1002/qua.20863
• Publication Date: 2005-12-05T17:48:15Z
• Authors: K. J. Jalkanen; V. Würtz Jürgensen; A. Claussen; A. Rahim; G. M. Jensen; R. C. Wade; F. Nardi; C. Jung; I. M. Degtyarenko; R. M. Nieminen; F. Herrmann; M. Knapp‐Mohammady; T. A. Niehaus; K. Frimand; S. Suhai
• Keywords: Biomolecule; Alanine; Amide

Abstract We report on our work with vibrational absorption, circular dichroism, Raman scattering, optical activity, and surface‐enhanced spectroscopy to study protein DNA structure, hydration, the binding of ligands, drugs, pesticides, or herbicides via a combined theoretical experimental approach. The systems we have studied systematically are amino acids ( L ‐alanine, ‐tryptophan, ‐histidine), peptides N ‐4271 acetyl ‐alanine ′‐methyl amide, ‐acetyl ‐tryptophan ‐histidine ‐alanyl tri‐ ‐serine, ‐proline ‐tyrosine Leu‐enkephalin, cyclo‐(gly‐ ‐pro) 3 , ‐alanine) n amide), 3‐methyl indole, variety small molecules (dichlobenil 2,6‐dochlorobenzamide) relevance under study. used molecular mechanics, SCC‐DFTB, SCC‐DFTB+disp, RHF, MP2, DFT methodologies for modeling studies goal interpreting experimentally measured spectra these greatest extent possible use this approach understand function, electronic properties in their various environments. application spectroscopies biophysical environmental assays is expanding, therefore thorough understanding phenomenon from rigorous basis required. In addition, give some exciting new preliminary results which allow us extend methods even larger more complex systems. presented here current state art ever fast changing field spectroscopic interpretation VA, VCD, Raman, ROA, EA, ECD spectroscopies. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006