Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition.

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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Bibliographic Details
Main Authors: Vasanthanathan Poongavanam, Casper Steinmann, Jacob Kongsted
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2014-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC4045755?pdf=render

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