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...
| Main Authors: | , , |
|---|---|
| Format: | Online |
| Language: | English |
| Published: |
Public Library of Science
2014
|
| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4045755/ |