Relative contributions of desolvation, inter- and intramolecular interactions to binding affinity in protein kinase systems
In several previous studies, we performed sensitivity analysis to gauge the relative importance of different atomic partial charges in determining protein-ligand binding. In this work, we gain further insights by decomposing these results into three contributions: desolvation, intramolecular interac...
| Publié dans: | Journal of computational chemistry. - 1984. - 26(2005), 7 vom: 20. Mai, Seite 668-81 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2005
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Comparative Study Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Research Support, U.S. Gov't, P.H.S. Flavonoids Piperidines Protein Kinase Inhibitors deschloroflavopiridol Protein Kinases plus... |