Figure 2.

Calculated (pro-(R) and pro-(S)) and, where available, experimental (Exp) activation free energies (ΔG^‡, kcal mol^–1) for the decarboxylation of compounds 1a through 1e (Scheme 2) by wild-type (WT) AMDase and its variants. All calculated values are averages and standard error of the mean over 30 individual EVB trajectories per system, as described in the SI Methodology section. The raw data is provided in Table 1.