Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4

[Image: see text] Accurate and rapid predictions of the binding affinity of a compound to a target are one of the ultimate goals of computer aided drug design. Alchemical approaches to free energy estimations follow the path from an initial state of the system to the final state through alchemical c...

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Detalles Bibliográficos
Autores principales: Guest, Ellen E., Cervantes, Luis F., Pickett, Stephen D., Brooks, Charles L., Hirst, Jonathan D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9098113/
https://www.ncbi.nlm.nih.gov/pubmed/35258972
http://dx.doi.org/10.1021/acs.jcim.1c01229

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9098113/
https://www.ncbi.nlm.nih.gov/pubmed/35258972
http://dx.doi.org/10.1021/acs.jcim.1c01229

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