Fig. 8. Overview of the electrostatic contributions of each individual residue and water molecule in our simulation systems to the overall calculated activation energy (ΔΔG ‡ elec) for formation of the alkylenzyme intermediate (energy of TS1 in Fig. 7), during the hydrolysis of (R)- and (S)-SO by wild-type StEH1, following nucleophilic attack at C-1 for (S)-SO (green bars) and C-2 for (R)-SO (blue bars). Shown here are the preferred Mode 2 conformations for both substrates, and the red circles on the annotations denote water molecules. All energies are in kcal mol–1, and were extracted from the EVB trajectories using the linear response approximation, as in our previous works.17,34 .
