Flavins are ubiquitous in biology, where they are often encountered as derivatives of riboflavin (vitamin B2). The Gozem lab at the Department of Chemistry has been employing ARCTIC’s computing resources to model spectral and chemical properties of proteins that bind flavin cofactors. The processes investigated often necessitate the treatment of the cofactor using quantum mechanics that capture electronic properties of flavin, and therefore involve developing and applying hybrid quantum mechanical/molecular mechanical (QM/MM) models. Recently, the lab has been awarded the NSF CAREER from the Chemistry Division’s Chemistry of Life Processes Program to investigate, using QM/MM simulations, how the electronic properties of light-oxygen-voltage (LOV) sensing flavoproteins are influenced by their amino acid sequence. The fundamental principles established by the study would be useful for designing LOV-based encodable biosensors, light switches, and generators of reactive oxygen species.
Shedding light on the Photochemistry of the LOV Class of Flavin Photoreceptors