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Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding

[Image: see text] The accurate prediction of the binding affinity changes of drugs caused by protein mutations is a major goal in clinical personalized medicine. We have developed an ensemble-based free energy approach called thermodynamic integration with enhanced sampling (TIES), which yields accu...

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Detalles Bibliográficos
Autores principales: Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6447239/
https://www.ncbi.nlm.nih.gov/pubmed/30592603
http://dx.doi.org/10.1021/acs.jctc.8b01118