Christine Schulz

Multiscale Computational Modeling of Metalloenzymes

  • DFT investigation of active site geometries of metalloenzymes in the QM/MM scheme
  • establishing structure spectroscopy relations using ab initio wavefunction methods


Schulz, C. E.; Castillo, R. G.; Pantazis, D. A.; DeBeer, S.;Neese, F., Structure-spectroscopy correlations fori intermediate Q of soluble methane monooxygenase: insights from QM/MM calculations. J. Am. Chem. Soc. 2021, 143, 6560-6577,

Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F., Converged structural and spectroscopic properties for refined QM/MM models of Azurin. Inorg. Chem. 2021, 60, 7399-7412,

Planchestainer, M.; McMaster, J.; Schulz, C.; Paradisi, F.; Albrecht, M., Carbene-induced rescue of catalytic activity in deactivated nitrite reductase mutant. Chem. Eur. J. 2020, 26, 15206-15211,

Christine Schulz

Group: Prof. Neese, Department of MolecularTheory and Spectroscopy, Max-Planck-Institut für Kohlenforschung