Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …

Cells emerged at the very beginning of life on Earth and, in fact, are coterminous with life.
They are enclosed within an excitable plasma membrane, which defines the outside and …

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 …

Charge-transfer reactions in proteins are important for life, such as in photolyases which
repair DNA, but the role of structural dynamics remains unclear. Here, using femtosecond X …

Blue light using flavin (BLUF) photoreceptors respond to light via one of nature's smallest
photo-switching domains. Upon photo-activation, the flavin cofactor in the BLUF domain …

Fatty acid photodecarboxylase is a newly discovered flavin photoenzyme that converts a
carboxylic acid into a hydrocarbon and a carbon dioxide molecule through decarboxylation …

Proton relays through H-bond networks are essential in realizing the functionality of protein
machines such as in photosynthesis and photoreceptors. It has been challenging to dissect …

Electron transfer reactions can be strongly influenced by solvent dynamics. We study the
photoionization of halides in water as a model system for such reactions. There are no …

Photolyase and cryptochrome belong to a group of structurally similar flavoproteins but with
two distinct functions of DNA repair as a photoenzyme and signal transduction as a …

In this study, we applied the concept of the “contribution factor of the first kind (CFFK)” to the
original electron-transfer (ET) rate theory proposed by Marcus. Mathematical derivations …