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Comprehensive 3D‐RISM analysis of the hydration of small molecule binding sites in ligand‐free protein structures
Hydration is a critical factor in the ligand binding process. Herein, to examine the hydration states of ligand binding sites, the three‐dimensional distribution function for the water oxygen site, g(O)(r), is computed for 3,706 ligand‐free protein structures based on the corresponding small molecul...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7540010/ https://www.ncbi.nlm.nih.gov/pubmed/32815201 http://dx.doi.org/10.1002/jcc.26406 |