ISSN:
0006-3525
Keywords:
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In order to relate the observed SH and CS stretch frequencies of the cysteine residue in proteins more closely to its conformation, we have done normal mode calculations on a model for this structure, viz., (CCONH)(CNHCO)CHCH2SH. A range of ✗1 and ✗2 were studied, combined with the φ,Ψ of the α-helix, β-sheet, glutathione, and extended-helix conformations. The force field was a combination of a scaled ab initio force field of the -CH2SH group, obtained from ethanethiol and tested on 1-propanethiol and 3-thiol-N-methylpropionamide, and our empirical force field for the peptide group. The results provide more detailed structure-spectra correlations than are possible from experimental studies of model compounds. © 1992 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/bip.360321109
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