Conspectus Light activated proteins are at the heart of photobiology and optogenetics, so
there is wide interest in understanding the mechanisms coupling optical excitation to protein …

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Blue light sensing using flavin (BLUF) domains constitute a family of flavin-binding
photoreceptors of bacteria and eukaryotic algae. BLUF photoactivation proceeds via a light …

The excited-state dynamics of molecules embedded in complex (bio) matrices is still a
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …

Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic
reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers …

Proton-coupled electron transfer (PCET) is key to the activation of the blue light using flavin
(BLUF) domain photoreceptors. Here, to elucidate the photocycle of the central FMN-Gln-Tyr …

The coupling of electron and proton transfer is critical for chemical and biological processes
spanning a wide range of length and time scales and often occurring in complex …

Pterins are an inseparable part of living organisms. Pterins participate in metabolic reactions
mostly as tetrahydropterins. Dihydropterins are usually intermediates of these reactions …

In this review, we discuss the successes and challenges of the atomistic modeling of
photoreceptors. Throughout our presentation, we integrate explanations of the primary …

We report the first computational characterization of an optogenetic system composed of two
photosensing BLUF (blue light sensor using flavin adenine dinucleotide) domains and two …