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Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks
[Image: see text] Water plays a major role in ligand binding and is attracting increasing attention in structure-based drug design. Water molecules can make large contributions to binding affinity by bridging protein–ligand interactions or by being displaced upon complex formation, but these phenome...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6716772/ https://www.ncbi.nlm.nih.gov/pubmed/29308882 http://dx.doi.org/10.1021/acs.jcim.7b00520 |