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• W2004017301 endingPage "14197" @default.
• W2004017301 startingPage "14190" @default.
• W2004017301 abstract "We report B3LYP DFT calculations on peptide models that consider the effects of cooperative interactions with proximate H-bonds and local geometry at the H-bonding site upon trans-H-bond (13)C-(15)N three-bond scalar J-couplings. The calculations predict that cooperative interactions with other H-bonds within a H-bonding chain can significantly increase the magnitude of these couplings. Such increases are due to a combination of the presence of the neighboring H-bonds and the slight increase in C=O distances expected for peptide H-bonds near the centers of H-bonding chains. The energies of H-bonds inferred from H-bonding distances, alone, could be significantly in error if the effects of neighboring H-bonds are ignored." @default.
• W2004017301 created "2016-06-24" @default.
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• W2004017301 date "2004-10-07" @default.
• W2004017301 modified "2023-10-10" @default.
• W2004017301 title "Calculation of trans-Hydrogen-Bond ¹³C−¹⁵N Three-Bond and Other Scalar <i>J</i>-Couplings in Cooperative Peptide Models. A Density Functional Theory Study" @default.
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• W2004017301 doi "https://doi.org/10.1021/ja0492788" @default.
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