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Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data
[Image: see text] This work describes the development and testing of a method for the identification and classification of conserved water molecules and their networks from molecular dynamics (MD) simulations. The conserved waters in the active sites of proteins influence protein–ligand binding. Rec...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749026/ https://www.ncbi.nlm.nih.gov/pubmed/36351288 http://dx.doi.org/10.1021/acs.jcim.2c00801 |