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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21266
|2 doi
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|a pubmed24n0626.xml
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|a (DE-627)NLM187885052
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|a (NLM)19373825
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|a DE-627
|b ger
|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Sun, Chang-Liang
|e verfasserin
|4 aut
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| 245 |
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|a An analytic potential energy function for the amide-amide and amide-water intermolecular hydrogen bonds in peptides
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|c 2009
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 14.12.2009
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2009 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Amides
|2 NLM
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| 650 |
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|a Peptides
|2 NLM
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| 650 |
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|a Water
|2 NLM
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| 650 |
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|a 059QF0KO0R
|2 NLM
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| 700 |
1 |
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|a Jiang, Xiao-Nan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wang, Chang-Sheng
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 15 vom: 30. Nov., Seite 2567-75
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
8 |
|g volume:30
|g year:2009
|g number:15
|g day:30
|g month:11
|g pages:2567-75
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21266
|3 Volltext
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|d 30
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|h 2567-75
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