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Accelerated Enveloping Distribution Sampling to Probe the Presence of Water Molecules

[Image: see text] Determining the presence of water molecules at protein–ligand interfaces is still a challenging task in free-energy calculations. The inappropriate placement of water molecules results in the stabilization of wrong conformational orientations of the ligand. With classical alchemica...

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Detalles Bibliográficos
Autores principales:	Gracia Carmona, Oriol, Gillhofer, Michael, Tomasiak, Lisa, De Ruiter, Anita, Oostenbrink, Chris
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10269333/ https://www.ncbi.nlm.nih.gov/pubmed/37167545 http://dx.doi.org/10.1021/acs.jctc.3c00109

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