Uncertainty Quantification in Alchemical Free Energy Methods

[Image: see text] Alchemical free energy methods have gained much importance recently from several reports of improved ligand–protein binding affinity predictions based on their implementation using molecular dynamics simulations. A large number of variants of such methods implementing different acc...

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Detalles Bibliográficos
Autores principales: Bhati, Agastya P., Wan, Shunzhou, Hu, Yuan, Sherborne, Brad, 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/PMC6095638/
https://www.ncbi.nlm.nih.gov/pubmed/29678106
http://dx.doi.org/10.1021/acs.jctc.7b01143

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6095638/
https://www.ncbi.nlm.nih.gov/pubmed/29678106
http://dx.doi.org/10.1021/acs.jctc.7b01143

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