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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Vydáno v:J Comput Chem
Hlavní autoři: Su, Pin-Chih, Tsai, Cheng-Chieh, Mehboob, Shahila, Hevener, Kirk E., Johnson, Michael E.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2015
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Article
On-line přístup: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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