The mechanistic understanding of protein functions requires insight into the structural and
reaction dynamics. To elucidate these processes, a variety of experimental approaches are …

The current status of reactive molecular dynamics (MD) simulations is summarized. Both,
methodological aspects and applications to problems ranging from gas phase reaction …

An overview of computational methods to describe high-dimensional potential energy
surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy …

In haemoglobin the change from the low-spin (LS) hexacoordinated haem to the high spin
(HS, S= 2) pentacoordinated domed deoxy-myoglobin (deoxyMb) form upon ligand …

Some classes of bacteria within phyla possess protein sensors identified as homologous to
the heme domain of soluble guanylate cyclase, the mammalian NO-receptor. Named H-NOX …

Determining the initial pathway for ultrafast energy redistribution within biomolecules is a
challenge, and haem proteins, for which energy can be deposited locally in the haem moiety …

We report time-resolved X-ray absorption measurements after photolysis of carbonmonoxy
myoglobin performed at the LCLS X-ray free electron laser with nearly 100 fs (FWHM) time …

Extensions and improvements of empirical force fields are discussed in view of applications
to computational vibrational spectroscopy and reactive molecular dynamics simulations …

The study of reaction mechanisms involves systematic investigations of the correlation
between structure, reactivity, and time. The challenge is to be able to observe the chemical …

REV-ERB is a member of the nuclear receptor superfamily of transcription factors involved in
the regulation of many physiological processes, from circadian rhythm, to immune function …