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...
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| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Public Library of Science (PLoS)
2022-01-01
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| coleção: | PLoS ONE |
| Acesso em linha: | https://doi.org/10.1371/journal.pone.0269072 |
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