Model calculations on the amide-I infrared bands of globular proteins

Hajime Torii

doi:10.1117/12.166718

31 January 1994 Model calculations on the amide-I infrared bands of globular proteins

Hajime Torii

Proceedings Volume 2089, 9th International Conference on Fourier Transform Spectroscopy; (1994) https://doi.org/10.1117/12.166718
Event: Fourier Transform Spectroscopy: Ninth International Conference, 1993, Calgary, Canada

Abstract

Model calculations are performed on the amide-I infrared (IR) bands of globular proteins. Coupling between peptide groups is introduced by the transition dipole coupling (TDC) mechanism. Good agreement is obtained between the calculated and observed amide-I band envelopes. In order to obtain detailed information on the structure-spectrum correlation, 3-D doorway-state theory is worked out and is applied to the spectra thus calculated. The E₁- mode like motions of (alpha) -helices are shown to have large contributions to the IR intensity in the 1640 - 1630 cm^-1 region of myoglobin, settling the question as to the origin of such bands observed for highly helical proteins. The differences in the amide-I band envelopes between (alpha) -lactalbumin and lysozyme are most probably due to the structural differences between the (alpha) -helical parts near the N-termini of these proteins.

Citation Download Citation

Hajime Torii "Model calculations on the amide-I infrared bands of globular proteins", Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); https://doi.org/10.1117/12.166718

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