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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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Publicat a:J Chem Theory Comput
Autors principals: Bhati, Agastya P., Wan, Shunzhou, Hu, Yuan, Sherborne, Brad, Coveney, Peter V.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2018
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6095638/
https://ncbi.nlm.nih.gov/pubmed/29678106
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01143
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