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Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics
Water molecules are an important factor in protein-ligand binding. Upon binding of a ligand with a protein’s surface, waters can either be displaced by the ligand or may be conserved and possibly bridge interactions between the protein and ligand. Depending on the specific interactions made by the l...
Gardado en:
| Publicado en: | J Chem Inf Model |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2018
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6190669/ https://ncbi.nlm.nih.gov/pubmed/29286658 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.7b00268 |
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