Theoretical Chemistry

Lund University

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Geng Dong, PhD Student

Research interest

Metalloenzymes studied by theoretical methods.


  1. W. Z. Lai, R. Cao, G. Dong, S. Shaik, J. N. Yao, H. Chen, Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O−O Bond Formation during Water Oxidation? J. Phys. Chem. Lett. 2012, 3, 2315-2319.
  2. G. Dong, S. Shaik, W. Z. Lai, Oxygen activation by homoprotocatechuate 2,3-dioxygenase: a QM/MM study reveals the key intermediates in the activation cycle Chem. Sci. 2013, 4,3624-3635.
  3. G. Dong; W. Z. Lai, Reaction Mechanism of Homoprotocatechuate 2,3-Dioxygenase with 4-Nitrocatechol: Implications for the Role of Substrate. J. Phys. Chem. B 2014, 118, 1791-1798.
  4. L. Cao, G. Dong, W. Z. Lai, Reaction Mechanism of Cobalt-Substituted Homoprotocatechuate 2,3-Dioxygenase: A QM/MM Study J. Phys. Chem. B 2015, 119, 4608-4616.


Turbomole, Amber, ComQum, ChemShell, Gaussion.

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+46-46-222 86 02
geng [dot] dong [at] teokem [dot] lu [dot] se
+46-46-222 86 48