- Find the electronic ground state for same metalloproteinase.
- Study the relationship of structure(molecular or electronic) and function.
- Study the mechanism of metalloproteinase with QM/MM method.
- Compare the electronic structure and reactivity of metalloenzyme substituted with different metals.
- Improved QM/MM calculations.
Reaction Mechanism of Cobalt-Substituted Homoprotocatechuate 2,3-Dioxygenase: A QM/MM Study. J. Phys. Chem. B 2015, 119, 4608-4616.