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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21390
|2 doi
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|a pubmed24n0640.xml
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|a (DE-627)NLM191984957
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|a (NLM)19821516
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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 Wang, Chang-Sheng
|e verfasserin
|4 aut
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|a Investigation on the individual contributions of N-H...O=C and C-H...O=C interactions to the binding energies of beta-sheet models
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 02.06.2010
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|a Date Revised 17.02.2010
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|a published: Print
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|a Citation Status MEDLINE
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|a 2009 Wiley Periodicals, Inc.
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|a In this article, the binding energies of 16 antiparallel and parallel beta-sheet models are estimated using the analytic potential energy function we proposed recently and the results are compared with those obtained from MP2, AMBER99, OPLSAA/L, and CHARMM27 calculations. The comparisons indicate that the analytic potential energy function can produce reasonable binding energies for beta-sheet models. Further comparisons suggest that the binding energy of the beta-sheet models might come mainly from dipole-dipole attractive and repulsive interactions and VDW interactions between the two strands. The dipole-dipole attractive and repulsive interactions are further obtained in this article. The total of N-H...H-N and C=O...O=C dipole-dipole repulsive interaction (the secondary electrostatic repulsive interaction) in the small ring of the antiparallel beta-sheet models is estimated to be about 6.0 kcal/mol. The individual N-H...O=C dipole-dipole attractive interaction is predicted to be -6.2 +/- 0.2 kcal/mol in the antiparallel beta-sheet models and -5.2 +/- 0.6 kcal/mol in the parallel beta-sheet models. The individual C(alpha)-H...O=C attractive interaction is -1.2 +/- 0.2 kcal/mol in the antiparallel beta-sheet models and -1.5 +/- 0.2 kcal/mol in the parallel beta-sheet models. These values are important in understanding the interactions at protein-protein interfaces and developing a more accurate force field for peptides and proteins
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Peptides
|2 NLM
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|a Proteins
|2 NLM
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| 700 |
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|a Sun, Chang-Liang
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 5 vom: 15. Apr., Seite 1036-44
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:31
|g year:2010
|g number:5
|g day:15
|g month:04
|g pages:1036-44
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21390
|3 Volltext
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