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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2016
|
| Acesso em linha: | 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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