In recent years, it has been found that natural enzymes can be repurposed for non-natural reactions by photoexcitation and mutagenesis. These photoenzymes have emerged as a promising new class of catalysts for reactions that are challenging for small-molecule catalysts, such as enantioselective radical reactions. In this talk, we discuss our recent progress on understanding flavin-dependent photoenzymes. We combine multiconfiguration pair-density functional theory, Kohn-Sham density functional theory, and molecular mechanics to explain the spectroscopic observation and the reactivity of these enzymes.

Photophysics and reactivity of flavin-dependent photoenzymes: A theoretical perspective

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