Bond detectors for molecular dynamics simulations, Part I : Hydrogen bonds
Copyright © 2013 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 34(2013), 26 vom: 05. Okt., Seite 2261-9 |
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| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2013
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Fukui function bond detectors charge sensitivity analysis hydrogen bond molecular dynamics simulations polarizable force-fields polarization matrix reactivity criteria softness/hardness |
| Résumé: | Copyright © 2013 Wiley Periodicals, Inc. Charge sensitivity analysis in AMBER force-field resolution has been used in quest for detectors of hydrogen bonds (HBs). The process of HB formation was investigated on ab initio classical trajectories (B3LYP/6-31G*) of different nucleobase pairs. Several charge sensitivities, namely: electronegativity, hardness, Fukui function (FF), and polarization matrix, were analyzed. The global and constrained equilibria were considered. It was demonstrated that FF indices and polarization matrix elements are good detectors of HB formation |
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| Description: | Date Completed 28.03.2014 Date Revised 16.09.2013 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23385 |