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AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking
Water plays a significant role in the binding process between protein and ligand. However, the thermodynamics of water molecules are often underestimated, or even ignored, in protein-ligand docking. Usually, the free energies of active-site water molecules are substantially different from those of w...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274120/ https://www.ncbi.nlm.nih.gov/pubmed/27886114 http://dx.doi.org/10.3390/molecules21111604 |