Quantum Computational Insights Into the Chemical Versatility and Spectral Signatures of Flavins

Flavins are one of life's earliest catalysts and continue to play critical roles in the energy metabolism required to support life's complexity. The flavin's virtuosity and versatility enable it to mediate diverse reactions, making it one of life's go-to cofactors. However in any one role, the host protein must ensure that the flavin is optimized for a single function and others are suppressed. In bifurcating electron transfer flavoproteins, two chemically identical flavins play contrasting roles. We are combining biochemical experiments, spectroscopy and computation to learn how individual hydrogen bonds, local electrostatics, delocalized hydrogen bond networks and domain-scale conformational changes determine and respond to flavin activity.