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- W2094395502 endingPage "9536" @default.
- W2094395502 startingPage "9529" @default.
- W2094395502 abstract "First, different approaches to detect hydrogen bonds and to evaluate their energies are introduced newly or are extended. Supermolecular interaction energies of 256 dimers, each containing one single hydrogen bond, were correlated to various descriptors by a fit function depending both on the donor and acceptor atoms of the hydrogen bond. On the one hand, descriptors were orbital-based parameters as the two-center or three-center shared electron number, products of ionization potentials and shared electron numbers, and the natural bond orbital interaction energy. On the other hand, integral descriptors examined were the acceptor-proton distance, the hydrogen bond angle, and the IR frequency shift of the donor-proton stretching vibration. Whereas an interaction energy dependence on 1/r(3.8) was established, no correlation was found for the angle. Second, the fit functions are applied to hydrogen bonds in polypeptides, amino acid dimers, and water cluster, thus their reliability is demonstrated. Employing the fit functions to assign intramolecular hydrogen bond energies in polypeptides, several side chain CH...O and CH...N hydrogen bonds were detected on the fly. Also, the fit functions describe rather well intermolecular hydrogen bonds in amino acid dimers and the cooperativity of hydrogen bond energies in water clusters." @default.
- W2094395502 created "2016-06-24" @default.
- W2094395502 creator A5012465070 @default.
- W2094395502 creator A5014114449 @default.
- W2094395502 creator A5014181124 @default.
- W2094395502 creator A5073433096 @default.
- W2094395502 date "2010-08-13" @default.
- W2094395502 modified "2023-10-10" @default.
- W2094395502 title "Estimating the Hydrogen Bond Energy" @default.
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- W2094395502 doi "https://doi.org/10.1021/jp103470e" @default.
- W2094395502 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20707378" @default.
- W2094395502 hasPublicationYear "2010" @default.
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