Figure 7
From: FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
The three-dimensional structures of DRV and PR are represented in brown sticks, with dotted lines indicating distance. Water molecules are represented by W, while NH refers to the main chain amide group, Cα to the main chain carbon alpha, and OD1 and OD2 to the main chain oxygen group. The time series of O-D25, O-D25′, I50-I50′, D25-I50, and D25′-I50′ distances of the DRV/PRs and analogs/PRs systems are shown. The radial distribution function (RDF) of water oxygens around the NH nitrogen of DRV and analogs is calculated from the last 20-ns simulations of PRs solvated by TIP3P waters.
