An analytic potential energy function for the amide-amide and amide-water intermolecular hydrogen bonds in peptides
Copyright 2009 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 30(2009), 15 vom: 30. Nov., Seite 2567-75 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2009
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Amides Peptides Water 059QF0KO0R |
| Zusammenfassung: | Copyright 2009 Wiley Periodicals, Inc. An analytic potential energy function is proposed and applied to evaluate the amide-amide and amide-water hydrogen-bonding interaction energies in peptides. The parameters in the analytic function are derived from fitting to the potential energy curves of 10 hydrogen-bonded training dimers. The analytic potential energy function is then employed to calculate the N-H...O=C, C-H...O=C, N-H...OH2, and C=O...HOH hydrogen-bonding interaction energies in amide-amide and amide-water dimers containing N-methylacetamide, acetamide, glycine dipeptide, alanine dipeptide, N-methylformamide, N-methylpropanamide, N-ethylacetamide and/or water molecules. The potential energy curves of these systems are therefore obtained, including the equilibrium hydrogen bond distances R(O...H) and the hydrogen-bonding energies. The function is also applied to calculate the binding energies in models of beta-sheets. The calculation results show that the potential energy curves obtained from the analytic function are in good agreement with those obtained from MP2/6-31+G** calculations by including the BSSE correction, which demonstrate that the analytic function proposed in this work can be used to predict the hydrogen-bonding interaction energies in peptides quickly and accurately |
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| Beschreibung: | Date Completed 14.12.2009 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21266 |