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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23801
|2 doi
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|a pubmed24n0816.xml
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|a eng
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|a Dudev, Todor
|e verfasserin
|4 aut
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|a Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 16.09.2015
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|a Date Revised 27.01.2015
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2014 Wiley Periodicals, Inc.
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|a The alkali metal cations in the series Li(+)-Cs(+) act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum-chemistry (QC) energy-decomposition analyses of their monoligated complexes with representative O-, N-, S-, and Se- ligands, performed with the aug-cc-pVTZ(-f) basis set at the Hartree-Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation-specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O- ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a O, N, S, and Se ligands
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|a alkali metal cations
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|a energy decomposition
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|a polarizable molecular mechanics
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|a quantum chemistry
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|a Cations
|2 NLM
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|a Ligands
|2 NLM
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|a Metals, Alkali
|2 NLM
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|a Devereux, Mike
|e verfasserin
|4 aut
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|a Meuwly, Markus
|e verfasserin
|4 aut
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|a Lim, Carmay
|e verfasserin
|4 aut
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|a Piquemal, Jean-Philip
|e verfasserin
|4 aut
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|a Gresh, Nohad
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 5 vom: 15. Feb., Seite 285-302
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:36
|g year:2015
|g number:5
|g day:15
|g month:02
|g pages:285-302
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|u http://dx.doi.org/10.1002/jcc.23801
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