Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
© 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 37(2016), 17 vom: 30. Juni, Seite 1589-600 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2016
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't QM/MM free-energy perturbation host-guest systems ligand binding non-Boltzmann Bennett acceptance ratio method octa-acid host quantum mechanics semi-empirical methods single-step exponential averaging |
| Accès en ligne |
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