Theoretical Chemistry

Lund University

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Lili Cao, PhD Student

Research interests

  • 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.



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