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Comparison of Radii Sets, Entropy, QM Methods, and Sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA Ligand Binding Energies of F. tularensis Enoyl-ACP Reductase (FabI)
To validate a method for predicting the binding affinities of FabI inhibitors, three implicit solvent methods, MM-PBSA, MM-GBSA and QM/MM GBSA were carefully compared using sixteen benzimidazole inhibitors in complex with F. tularensis FabI. The data suggests that the prediction results are sensitiv...
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| Опубликовано в: : | J Comput Chem |
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| Главные авторы: | , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2015
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4688044/ https://ncbi.nlm.nih.gov/pubmed/26216222 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24011 |
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