Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study

[Image: see text] Binding free energies of bromodomain inhibitors are calculated with recently formulated approaches, namely ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling). A set of compounds is pro...

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Detalles Bibliográficos
Autores principales: Wan, Shunzhou, Bhati, Agastya P., Zasada, Stefan J., Wall, Ian, Green, Darren, Bamborough, Paul, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5312866/
https://www.ncbi.nlm.nih.gov/pubmed/28005370
http://dx.doi.org/10.1021/acs.jctc.6b00794

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5312866/
https://www.ncbi.nlm.nih.gov/pubmed/28005370
http://dx.doi.org/10.1021/acs.jctc.6b00794

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