Improving the Q2MM method for transition state force field modeling
© 2014 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 36(2015), 4 vom: 05. Feb., Seite 244-50 |
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| Auteur principal: | |
| Autres auteurs: | |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2015
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't molecular mechanics normal modes parameterization quantum-to-molecular mechanics transition state force field |
| Résumé: | © 2014 Wiley Periodicals, Inc. The Quantum-to-molecular mechanics method (Q2MM) for converting quantum mechanical transition states (TSs) to molecular mechanical minima has been modified to allow a fit to the "natural" reaction mode eigenvalue. The resulting force field gives an improved representation of the energy curvature at the TS, but can potentially give false responses to steric interactions. Ways to address this problem while staying close to the "natural" TS force field are discussed |
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| Description: | Date Completed 18.02.2016 Date Revised 02.02.2015 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23797 |