Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

[Image: see text] The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can offer insight into where efforts should be focused in the pursuit of effective therapeutics to tre...

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Detalles Bibliográficos
Autores principales: Wade, Alexander D., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202356/
https://www.ncbi.nlm.nih.gov/pubmed/35609233
http://dx.doi.org/10.1021/acs.jctc.2c00114

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202356/
https://www.ncbi.nlm.nih.gov/pubmed/35609233
http://dx.doi.org/10.1021/acs.jctc.2c00114

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