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Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

[Image: see text] Alchemical free-energy methods based on molecular dynamics (MD) simulations have become important tools to identify modifications of small organic molecules that improve their protein binding affinity during lead optimization. The routine application of pairwise free-energy methods...

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Detalles Bibliográficos
Autores principales:	Champion, Candide, Gall, René, Ries, Benjamin, Rieder, Salomé R., Barros, Emilia P., Riniker, Sereina
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10685456/ https://www.ncbi.nlm.nih.gov/pubmed/37948537 http://dx.doi.org/10.1021/acs.jcim.3c01469

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