Figure 3
From: FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
(A) The 2D intermolecular interactions of DRV binding to the active site of HIV-1 PR were obtained from FMO-RIMP2/PCM calculations. (B) The pair interaction energy (PIE) of the four fragments of DRV interacting with four subsites, S1, S1′, S2, and S2′, of HIV-1 PR was plotted as a stacked bar. (C) The decomposition free energy analysis (PIEDA) of each fragment, F1, F1′, F2, and F2′, was independently represented as a bar graph. Residues on chains A and B were shown in black and gray, respectively.
