Fig. 5.

Simulation snapshot of the ${\mathrm{K}\mathrm{S}\mathrm{I}}^{D40N}$ active site with the bound intermediate analog (phenol) that gives rise to an extended delocalized proton network. Green, red, and white represent C, O, and H atoms, respectively. The blue spheres represent uncertainty in the delocalized proton position in the hydrogen-bond network. For clarity, all other particles are represented by their centroids.