Fig. 3: Computational simulations of dissociation.

a Number of water molecules at the dimer interface changes with time for the parent state, and neutralized R286^•, R338^•, and R234^• from 2-μs simulations. b Inter-subunit distance (center-of-mass-distance) changes with time for the parent state, and neutralized R286^•, R338^•, and R234^•. c A few channel water molecules (blue spheres) enter dimer interface via the opened gate after the hydrophobic cluster opens. Red spheres: interfacial water molecules that are not from the channel. d Interfacial salt-bridge interactions for the dark state of UVR8 dimer. e Salt-bridges and hydrogen-bond network was disrupted with water flooding in R338^• neutralized state after 1 ns. Major changes in ion-pair interactions are indicated by light-blue arrows. f A typical snapshot from neutralized R338^• simulation trajectory (cyan) after 1 μs is compared with a ground-state MD snapshot (gray). Two structures were aligned using monomer A and monomer B is shown here for comparison. The whole dimer structures are shown in Supplementary Fig. 11.