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

Figure 1

2D chemical structures of RNH inhibitors and QM/MM components.

A. Compounds used in this study; B. The components of the QM and MM region for geometry optimization are shown.

Figure 1

doi: https://doi.org/10.1371/journal.pone.0098659.g001