Fig. 7.

The relation between hydration water molecules, the dyad, and oligomeric states. The red spheres with two white arcs indicate hydration water molecules, the red spheres labeled by O_in are the crystal water molecule observed in many crystal structures; In our simulations, the crystal water O_in was observed in the site D₁. The yellow and white spheres labeled by ${\mathrm{S}}_{\mathrm{\gamma }}$ and H, respectively, are sulfur atoms and hydrogen atoms of C145. (A) The mobility of hydration water molecules in the site D₁. (B) Hydration water molecules and the dyad in a monomeric state. (C) Hydration water molecules in the site D₁ and D₂ in a dimeric state. The molecules in D₁ of each protomer (cyan and light green) had different residence time.