Control of Water by Protein Functional Dynamics in two Photoreceptors

Jiali Gao

University of Minnesota


UVR8 and the LOV domain are photoreceptor proteins. Up on photo-excitation, the UVR8 dimer dissociates into monomers and the LOV domain undergoes conformation change, both triggering a range of cell functions. Computation studies show that water plays an integral role of the dimer dissociation process of UVR8 and the dark-state recovery of the covalently linked photoproduct in the LOV domain. In this talk, I will describe computational methods that have been developed to study charge transfer processes in the ultrafast photochemical processes, and analyses of molecular dynamics trajectories that reveal the interplay of protein conformational dynamics and access of water in the active center of the proteins.