Associate Professor

Phone: (027)83692733

Email: junjun.liu@hust.edu.cn

Academic Areas: Computational Drug Design; Computational Chemistry

Research Interests: Protein ligand interaction, Enzymatic reaction mechanism, Solvation method development, QM/MM method development, Molecular Docking method development

Academic Degrees

PhD in Organic Chemistry, 2009, Central China Normal University, WuHan, China;

Bachelor in Chemistry, 2002, Central China Normal University, WuHan, China.

Professional Experience

Associate Professor (2011-present); School of Pharmacy, HUST

Postdoctoral Scholar (2009-2010); College of Pharmacy, University of Kentucky, USA

Visiting Scholar (2006-2009); College of Pharmacy, University of Kentucky, USA

Selected Publications

  1. Huang, J.; Zhu, Y.; Sun, B.; Yao, Y. ;Liu, J.*, Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration. J. Mol. Model. 2016, 22, 58.
  2. An, Y.; Zhu, Y.; Yao, Y.* ;Liu, J. *, Is it possible to reverse aged acetylcholinesterase inhibited by organophosphorus compounds? Insight from the theoretical study. Phys. Chem. Chem. Phys. 2016, 18, 9838-46.
  3. Zhang, X.; Liu, J.; Huang, L.; Yang, X.; Petersen, R. B.; Sun, Y.; Gong, H.; Zheng, L. ;Huang, K., How the imidazole ring modulates amyloid formation of islet amyloid polypeptide: A chemical modification study. Biochim. Biophys. Acta 2016, 1860, 719-26.
  4. Tang, Y.; Xue, Y.; Du, G.; Wang, J.; Liu, J.; Sun, B.; Li, X. N.; Yao, G.; Luo, Z. ;Zhang, Y., Structural Revisions of a Class of Natural Products: Scaffolds of Aglycon Analogues of Fusicoccins and Cotylenins Isolated from Fungi. Angew. Chem. Int. Ed. Engl. 2016, 55, 4069-73.
  5. Yao, Y.; Liu, J. ;Zhan, C.-G., Why Does the G117H Mutation Considerably Improve the Activity of Human Butyrylcholinesterase against Sarin? Insights from Quantum Mechanical/Molecular Mechanical Free Energy Calculations. Biochemistry 2012, 51, 8980-8992.
  6. Liu, J. ;Zhan, C.-G., Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (−)-Cocaine. J. Chem. Theory. Comput. 2012, 8, 1426-1435.
  7. Liu, J.; Zhao, X.; Yang, W. ;Zhan, C. G., Reaction mechanism for cocaine esterase-catalyzed hydrolyses of (+)- and (-)-cocaine: unexpected common rate-determining step. J. Phys. Chem. B 2011, 115, 5017-25.
  8. Liu, J.; Kelly, C.; Goren, A. C.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. ;Zhan, C. G., Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. J. Chem. Theory. Comput. 2010, 6, 1109-1117.
  9. Liu, J.; Zhang, Y. ;Zhan, C. G., Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase. J. Phys. Chem. B 2009, 113, 16226-36.

10. Liu, J.; Hamza, A. ;Zhan, C.-G., Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esterase. J. Am. Chem. Soc. 2009, 131, 11964-75.

Courses Taught

0702106: Advanced Mathematics (for International Students)

0702721: Physical Chemistry (for International Students)

0702726: Physical Chemistry

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