Theoretical study of internal field effects on peptide amide I modes

Article Abstract:

Two internal field effects originating from intramolecular charged terminal groups and from polar amino acid side chains, on the amide I vibrational properties were theoretically investigated by carrying out a series of HF and density functional theory calculations for a variety of short peptides. The amide I local mode frequencies were found to be strongly dependent on the polar natures of the side chains and the neighboring charged groups.

Analysis, Peptides, Density functionals, Density functional theory, Amino acids, Structure

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Local amide I mode frequencies and coupling constants in multiple-stranded antiparallel beta-sheet polypeptides

Article Abstract:

Amide I local mode frequencies and vibrational coupling constants in various multiple-stranded antiparallel beta-sheet polyalanines are calculated using the semiempirical calculation method and Hessian matrix reconstruction methods. The intrastrand interaction-induced amide I local mode frequency shifts and their site dependencies are determined and various vibrational coupling constants are investigated.

Polypeptides, Chemistry, Physical and theoretical, Physical chemistry, Amides

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