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- W2012325054 abstract "The intramolecular charge-transfer model for the electronic structure of amides has been extended to include the effects of torsion about the peptide bond (Δω = ω – 180) and pyramidalization at the peptide nitrogen (θN). The model is used to calculate the absorption and CD spectra of nonplanar amides as a function of the angles Δω and θN. For cis-amides, the rotational strengths of the nπ* and ππ* transitions are much more sensitive to θN for a given value of Δω than is the case for trans-amides. The results from the model are compared with available experimental and previous theoretical treatments of such systems. The contributions of nonplanarity in amides to the CD of various polypeptide conformations is discussed. The effects should be negligible for α-helixes but may be quite significant in β-sheets and β-turns. The CD spectrum of unordered peptides would be readily explained if there were a significant bias toward negative Δω values in polypeptides of L-amino acids. However, the evidence currently available does not indicate such a bias." @default.
- W2012325054 created "2016-06-24" @default.
- W2012325054 creator A5003547895 @default.
- W2012325054 date "1983-01-01" @default.
- W2012325054 modified "2023-10-18" @default.
- W2012325054 title "A simple model for the optical properties of chiral amides" @default.
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- W2012325054 doi "https://doi.org/10.1002/bip.360220128" @default.
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