"Unraveling the functional mechanisms and design principles of photoactive biomolecular systems through multiscale simulations"
A fundamental understanding of how photochemical reactions interact with proteins is crucial for advancements in the biological and biomedical sciences. However, it remains elusive how the protein environment modulates these reactions and how the reactions induce structural changes in the protein. Molecular simulation is indispensable to answering these questions. However, the multiscale nature of these processes poses significant challenges for traditional computational methods. In this talk, I will discuss our recent efforts to overcome these computational challenges, focusing on the multiscale simulation of light-induced reactions in protein environments such as photoinduced electron transfer in cryptochrome and photoisomerization of molecular photoswitches in various proteins. Our simulations elucidate how the ligand-protein interactions and chemical modifications on the ligand influence the pathway, kinetics, and quantum yields of photochemical reactions. These novel insights are critical for improving the design of photoactive biomolecular systems in optogenetics and photopharmacology.
