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PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking
Water molecules at the protein-small molecule interface often form hydrogen bonds with both the small molecule ligand and the protein, affecting the structural integrity and energetics of a binding event. The inclusion of these ‘bridging waters’ has been shown to improve the accuracy of predicted do...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9154094/ https://www.ncbi.nlm.nih.gov/pubmed/35639743 http://dx.doi.org/10.1371/journal.pone.0269072 |