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.
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.
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. Acta2016,1860, 719-26.
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.
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.Biochemistry2012,51, 8980-8992.
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.
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. B2011,115, 5017-25.
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.
Liu, J.; Zhang, Y. ;Zhan, C. G.,Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase.J. Phys. Chem. B2009,113, 16226-36.