Figure 4.

Electrostatic contributions of individual residues to the calculated activation free energies (ΔG^⧧_elec) for the deprotonation of DHAP and GAP by wild-type TIM. As in our previous work,^13,36 all values were calculated by applying the linear response approximation^74,75 to the calculated EVB trajectories and scaled assuming a dielectric constant of 4 for the active site. All values shown are averages over 30 independent trajectories, and the error bars represent the standard error of the mean. The corresponding raw data for this figure are shown in Table S6.