Copper dioxygen (bio)inorganic chemistry
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
Theoretical simulation of the spectroscopy and dynamics of a red copper protein
Relating dynamic protein interactions of metallochaperones with metal transfer at the single-molecule level
Proton-coupled electron transfers in biomimetic water bound metal complexes. The electrochemical approach
General discussion
Comparison of QM-only and QM/MM models for the mechanism of tyrosinase
An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?
What can molecular modelling bring to the design of artificial inorganic cofactors?
Channeling of electrons within SLAC, the small laccase from Streptomyces coelicolor
Continuum electrostatic investigations of charge transfer processes in biological molecules using a microstate description
How do enzymes reduce metals? The mechanism of the reduction of Cr(VI) in chromate by cytochrome c7 proteins proposed from DFT calculations
General discussion
What is not required to make a single molecule magnet
Resonance Raman study on the oxygenated and the ferryl-oxo species of indoleamine 2,3-dioxygenase during catalytic turnover
Implications for the mechanism of sulfite oxidizing enzymes from pulsed EPR spectroscopy and DFT calculations for ''difficult'' nuclei
Dissecting the mechanism of oxygen trafficking in a metalloenzyme
Prediction of nitroxide spin label EPR spectra from MD trajectories: application to myoglobin
General discussion
Elucidating mechanisms in haem copper oxidases: The high-affinity QH binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and density functional theory
Development of an infrared spectroscopic approach for studying metalloenzyme active site chemistry under direct electrochemical control
Development of an infrared spectroscopic approach for studying metalloenzyme active site chemistry under direct electrochemical control
Water as biocatalyst in cytochrome P450
The quest for a functional substrate access tunnel in FeFe hydrogenase
Fe-H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment
General discussion
Engineering enzymes
