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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2016
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| 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 |