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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Argitaratua izan da:J Chem Theory Comput
Egile Nagusiak: Wan, Shunzhou, Bhati, Agastya P., Zasada, Stefan J., Wall, Ian, Green, Darren, Bamborough, Paul, Coveney, Peter V.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Chemical Society 2016
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC5312866/
https://ncbi.nlm.nih.gov/pubmed/28005370
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00794
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