Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

[Image: see text] Water molecules play a key role in many biomolecular systems, particularly when bound at protein–ligand interfaces. However, molecular simulation studies on such systems are hampered by the relatively long time scales over which water exchange between a protein and solvent takes pl...

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Detalles Bibliográficos
Autores principales: Melling, Oliver J., Samways, Marley L., Ge, Yunhui, Mobley, David L., Essex, Jonathan W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933432/
https://www.ncbi.nlm.nih.gov/pubmed/36692215
http://dx.doi.org/10.1021/acs.jctc.2c00823

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933432/
https://www.ncbi.nlm.nih.gov/pubmed/36692215
http://dx.doi.org/10.1021/acs.jctc.2c00823

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