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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...
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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2018
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6716772/ https://ncbi.nlm.nih.gov/pubmed/29308882 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.7b00520 |
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