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Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities
[Image: see text] Macromolecular recognition and ligand binding are at the core of biological function and drug discovery efforts. Water molecules play a significant role in mediating the protein–ligand interaction, acting as more than just the surrounding medium by affecting the thermodynamics and...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10052353/ https://www.ncbi.nlm.nih.gov/pubmed/36917685 http://dx.doi.org/10.1021/acs.jcim.2c01610 |