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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23473
|2 doi
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|a pubmed24n0783.xml
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|a (DE-627)NLM235161136
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|a (NLM)24497309
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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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1 |
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|a Li, Shu-Shi
|e verfasserin
|4 aut
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|a A polarizable dipole-dipole interaction model for evaluation of the interaction energies for N-H···O=C and C-H···O=C hydrogen-bonded complexes
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|c 2014
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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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|a Date Completed 22.09.2014
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|a Date Revised 05.02.2014
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2013 Wiley Periodicals, Inc.
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|a In this article, a polarizable dipole-dipole interaction model is established to estimate the equilibrium hydrogen bond distances and the interaction energies for hydrogen-bonded complexes containing peptide amides and nucleic acid bases. We regard the chemical bonds N-H, C=O, and C-H as bond dipoles. The magnitude of the bond dipole moment varies according to its environment. We apply this polarizable dipole-dipole interaction model to a series of hydrogen-bonded complexes containing the N-H···O=C and C-H···O=C hydrogen bonds, such as simple amide-amide dimers, base-base dimers, peptide-base dimers, and β-sheet models. We find that a simple two-term function, only containing the permanent dipole-dipole interactions and the van der Waals interactions, can produce the equilibrium hydrogen bond distances compared favorably with those produced by the MP2/6-31G(d) method, whereas the high-quality counterpoise-corrected (CP-corrected) MP2/aug-cc-pVTZ interaction energies for the hydrogen-bonded complexes can be well-reproduced by a four-term function which involves the permanent dipole-dipole interactions, the van der Waals interactions, the polarization contributions, and a corrected term. Based on the calculation results obtained from this polarizable dipole-dipole interaction model, the natures of the hydrogen bonding interactions in these hydrogen-bonded complexes are further discussed
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a dipole-dipole interaction
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4 |
|a hydrogen bond
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|a induced bond dipole moment
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|a interaction energy
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|a permanent bond dipole moment
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|a polarization
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|a Nucleic Acids
|2 NLM
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| 650 |
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|a Peptides
|2 NLM
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| 700 |
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|a Huang, Cui-Ying
|e verfasserin
|4 aut
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1 |
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|a Hao, Jiao-Jiao
|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 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 6 vom: 05. März, Seite 415-26
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:35
|g year:2014
|g number:6
|g day:05
|g month:03
|g pages:415-26
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|u http://dx.doi.org/10.1002/jcc.23473
|3 Volltext
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