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

Publications

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,  https://doi.org/10.1021/jacs.1c01180.

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, https://doi.org/10.1021/acs.inorgchem.1c00640.

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, https://doi.org/10.1002/chem.202002444.

Christine Schulz
christine.schulz(at)cec.mpg.de

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