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Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase

[Image: see text] We report the results of a binding free energy-based virtual screening campaign of a library of 77 α-hydroxytropolone derivatives against the challenging RNase H active site of the reverse transcriptase (RT) enzyme of human immunodeficiency virus-1. Multiple protonation states, rot...

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Detalles Bibliográficos
Autores principales:	Zhang, Baofeng, D’Erasmo, Michael P., Murelli, Ryan P., Gallicchio, Emilio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2016
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5046171/ https://www.ncbi.nlm.nih.gov/pubmed/27713931 http://dx.doi.org/10.1021/acsomega.6b00123

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