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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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Détails bibliographiques
Publié dans:ACS Omega
Auteurs principaux: Zhang, Baofeng, D’Erasmo, Michael P., Murelli, Ryan P., Gallicchio, Emilio
Format: Artigo
Langue:Inglês
Publié: American Chemical Society 2016
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5046171/
https://ncbi.nlm.nih.gov/pubmed/27713931
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.6b00123
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