Coupling between amide I vibrations of neighboring peptide groups and conformation of an extended helix

Details Coupling between amide I vibrations of neighboring peptide groups and conformation of an extended helix Coupling between amide I vibrations of neighboring peptide groups and conformation of an extended helix

Jun 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998aipc..430..719t&link_type=abstract

The eleventh international conference on fourier transform spectroscopy. AIP Conference Proceedings, Volume 430, pp. 719-722 (1

Other

Ab Initio Calculations, Raman And Rayleigh Spectra, General Molecular Conformation And Symmetry, Stereochemistry

Scientific paper

Interrelationship among the coupling between the amide I vibrations of peptide groups, the A-E1 wavenumber difference of the amide I mode, and the conformation of helical polypeptide chains is examined theoretically. Ab initio molecular orbital (MO) calculations are performed for a glycine dipeptide and a glycine tripeptide with various φ and ψ angles to obtain the coupling constants between the amide I vibrations of neighboring peptide groups. It is found that the coupling constants between the second nearest peptide groups are reasonably well explained by the transition dipole coupling mechanism, whereas the coupling constants between the nearest peptide groups contain other factors that mainly depend on ψ. The wavenumbers of the A and E1 components of the amide I mode are calculated for various helices by using these coupling constants. The Raman-infrared wavenumber difference of 10-20 cm-1 observed for the amide I bands of poly(L-glutamate) and poly(L-lysine) with charged side chains indicates that these polypeptides, in the so-called ``extended helix'' state, have conformations giving rise to the E1 component with a strong IR intensity and the A component with a strong Raman intensity, with the wavenumber difference between them being 10-20 cm-1. The ranges of the φ and ψ angles that are consistent with such spectral features are discussed on the basis of the calculated structures and amide I wavenumbers.

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