Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Bioinorganic Chemistry

Our contribution to the understanding of metalloenzymes:

Our research group is devoted to the computational study of biomolecular systems, and to the in-silico design of biomimetic compounds and catalysts.
By using tailored quantum chemical approaches and molecular mechanics forcefields, we aim at investigating structure-function relationships in enzymes and bioinspired catalysts, with particular regard to reaction mechanisms and inhibition routes.
As members of the cluster of excellence Uni-Cat, we hold tight interactions with groups of experimental chemists and biochemists in the Berlin area: such collaborations aim at deepening insights into the activation of small molecules (dihydrogen and methane) by metalloproteins and related synthetic compounds.



Fig. 1: zooming in the active site of [FeFe]-hydrogenases, the most efficient H2-evolving enzyme





Fig. 2: graphic representation of particulate methane monooxygenase, a Cu-containing enzyme for CH4 oxidation