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...

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Detalles Bibliográficos
Autores principales: Uehara, Shota, Tanaka, Shigenori
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274120/
https://www.ncbi.nlm.nih.gov/pubmed/27886114
http://dx.doi.org/10.3390/molecules21111604

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