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Efficient consideration of coordinated water molecules improves computational protein-protein and protein-ligand docking discrimination
Highly coordinated water molecules are frequently an integral part of protein-protein and protein-ligand interfaces. We introduce an updated energy model that efficiently captures the energetic effects of these ordered water molecules on the surfaces of proteins. A two-stage method is developed in w...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7529342/ https://www.ncbi.nlm.nih.gov/pubmed/32956350 http://dx.doi.org/10.1371/journal.pcbi.1008103 |