Inhibitor Ranking through QM Based Chelation Calculations for Virtual Screening of HIV-1 RNase H Inhibition

Quantum mechanical (QM) calculations have been used to predict the binding affinity of a set of ligands towards HIV-1 RT associated RNase H (RNH). The QM based chelation calculations show improved binding affinity prediction for the inhibitors compared to using an empirical scoring function. Further...

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Detalles Bibliográficos
Autores principales: Poongavanam, Vasanthanathan, Steinmann, Casper, Kongsted, Jacob
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2014
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4045755/
https://www.ncbi.nlm.nih.gov/pubmed/24897431
http://dx.doi.org/10.1371/journal.pone.0098659

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4045755/
https://www.ncbi.nlm.nih.gov/pubmed/24897431
http://dx.doi.org/10.1371/journal.pone.0098659

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