| Téléchargement | - Voir la version finale : Performance of 3D-RISM-KH in predicting hydration free energy: effect of solute parameters (PDF, 726 Kio)
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| DOI | Trouver le DOI : https://doi.org/10.1021/acs.jpca.9b01623 |
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| Auteur | Rechercher : Roy, Dipankar; Rechercher : Kovalenko, Andriy1 |
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| Affiliation | - Conseil national de recherches du Canada. Nanotechnologie
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| Format | Texte, Article |
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| Résumé | The three-dimensional reference interaction site model molecular solvation theory with the Kovalenko–Hirata closure relation has been shown to produce excellent solvation characteristics for a large class of (bio)chemical systems in solution. Correct calculation of hydration free energy is central to successful application of any solvation model. In order to find out the best possible force-field parameters to be used for hydration free energy calculation with the aforementioned theory, we have developed an extended database containing a large number of experimental solvation free energies available in the current literature and used a plethora of theoretical models for assessment. The general Amber force field was found to perform satisfactorily, whereas special care should be taken in solute charge assignment with the universal force field. |
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| Date de publication | 2019-04-17 |
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| Maison d’édition | American Chemical Society |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro du CNRC | NRC-NANO-37 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 3a101fbc-ca3b-45f4-98fd-67e5f2956a9c |
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| Enregistrement créé | 2019-11-12 |
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| Enregistrement modifié | 2020-05-30 |
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