Fig. 4.

Calculated temperature dependence of the different reaction steps in the enzyme. Computed Arrhenius and van’t Hoff plots of the activation and reaction free energies $(\mathrm{\Delta }{G}^{‡}/T$ and $\mathrm{\Delta }{G}^0/T)$ versus $1/T$ are shown with black and red data points, respectively, for each reaction step. Each data point is the average of 130 independent MD/EVB simulations, with error bars denoting the SEM. The temperature interval is 288–309 K.