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 …

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

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 …

Born–Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique.
The main bottleneck in a density functional theory BOMD calculation is the solution to the …

This Letter introduces the so-called Quasi Time-Reversible scheme based on Grassmann
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …

The rapid development of green and sustainable materials opens up new possibilities in the
field of applied research. Such materials include nanocellulose composites that can …

We apply an integrated approach combining microsecond MD simulations and (polarizable)
QM/MM calculations of NMR, FTIR, and UV–vis spectra to validate the structure of the light …

Naturally occurring photoenzymes are rare in nature, but among them, fatty acid
photodecarboxylases derived from Chlorella variabilis (Cv FAPs) have emerged as …

Blue light using flavin (BLUF) domain proteins are photoreceptors in various organisms. The
PixD BLUF domain can adopt two conformations, W91out and W91in, with Trp91 either …

OaPAC is a photoactivated enzyme that forms a homodimer. The two blue-light using flavin
(BLUF) photoreceptor domains are connected to the catalytic domains with long coiled-coil …