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— Faculty —

CHENG, Guijuan


Assistant Professor

Education Background

PhD (Peking University)

BS (Huazhong University of Science and Technology)

Research Field
Computational chemistry and biology, multiscale modeling of enzymes,mechanistic study of organic reactions


Dr. Guijuan Cheng received her Bachelor degree from Huazhong University of Science and Technology in 2010. She earned a Ph.D. in Physical Chemistry from Peking University in 2015, carrying out mechanistic studies on organic reactions with combined computational and mass spectrometry method. She then worked at Max-Planck-Institut für Kohlenforschung as a Postdoctoral Fellow, where she carried out mechanistic studies on enzymatic and organic reactions. Since July 2018, Dr. Cheng has been an Assistant Professor in Arieh Warshel Institute of Computational Biology, School of Life and Health Sciences (LHS), Chinese University of Hong Kong (Shenzhen). Her research interests mainly include QM/MM (quantum mechanics/molecular mechanics) modeling of enzymatic reactions and mechanistic study of chemical reactions by using combined computational and experimental method. She has published 23 papers and published a monograph in JACS, Angew. Chem. Int. Ed., Chem, Chem. Comm and other international mainstream journals, with a total of 964 citations. Among them, three articles have been cited more than 180 times in a single article, and are rated as ESI highly cited papers.

Academic Publications:

1.       Cheng, G.-J.; Escorcia, A. M.; Rijn, J. F. M..; Thiel, W. MD and QM/MM Studies on CalB-catalyzed Hydrolysis of Propanolol Esters: the Effects of Acyl Moiety. 2018 (in preparation)

2.       Cheng, G.-J.; Drosos, N.; Morandi, B.;Thiel, W. Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols. ACS Catal. 2018, 8, 1697.

3.       Escorcia, A. M..; Rijn, J. F. M.; Cheng, G.-J.; Thiel, W. Insight into the Promiscuity of Taxadiene Synthase: A Molecular Dynamic Study. J. Comp. Chem. 2018, 39, 1215.

4.       Ma, X.; Mai, S.; Zhou, Y.; Cheng, G.-J.; Song, Q. Dual Role of Ethyl Bromodifluoroacetate in the Formation of Fluorine-containing Heteroaromatic Compounds. Chem. Commun. 2018, 54, 8960.

5.       Drosos, N.; Cheng, G.-J.; Ozkal, E.; Cacherat, B.; Thiel, W.; Morandi, B. Catalytic Reductive Pinacol-Type Rearrangement of Unactivated 1,2-diols through a Concerted, Stereoinvertive Mechanism. Angew. Chem. Int. Ed. 2017, 56, 13377.

6.       Rummelt, S.; Cheng, G.-J.; Gupta, P.; Thiel, W.; Fürstner, A. Hydroxyl-Directed Ruthenium Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications and Mechanistic Rationale. Angew. Chem. Int. Ed. 2017, 56, 3599.

7.       Jia, J;† Cheng, G.-J.;† Wu, A.; Luan, S. Novel Imprinted Polyethyleneimine Nano-fluorescent Probes with Controllable Selectivity for Recognizing and Adsorbing Metal Ions. RSC Advances 2017, 7, 36048(† equal contribution)

8.       Xie, Y.; Cheng, G.-J.; Lee, S.; Thiel, W.; List, B. Catalytic Asymmetric Vinylogous Prins Cyclization: A Highly Diastereo- and Enantioselective Entry to Tetrahydrofurans. J. Am. Chem. Soc. 2016, 138, 14538.

9.       Zhong, X.-M.;† Cheng, G.-J.;† P.; Chen, P.; Zhang, X.; Yu, Wu, Y.-D. Mechanistic Study on Pd/Mono-N-protected Amino Acid Catalyzed Vinyl–Vinyl Coupling Reactions: Reactivity and E/Z Selectivity. Org. Lett. 2016, 18, 5240. († equal contribution)

10.    Cheng, G.-J.; P.; Chen, P.; Sun, T.-Y.; Zhang, X.; Yu, J.-Q.; Wu, Y.-D. A Combined IM-MS/DFT Study on Pd(MPAA)-Catalyzed Enantioselective C−H Activation: Relay of Chirality through a Rigid Framework. Chem.–Eur. J. 2015, 21, 11180.

11.    Cheng, G.-J.; Zhang, X.; Chung, L. W.; Xu, L.; Wu, Y.-D. Computational Organic Chemistry: Bridging Theory and Experiment by Mechanistic Understanding of Chemical Reactions. J. Am. Chem. Soc. 2015, 137, 1706. (ESI highly cited paper)

12.    Zhou, F.;† Cheng, G.-J.;† Yang, W.;† Long, Y.; Zhang, S.; Wu, Y.-D.; Zhang, X.; Cai, Q. Enantioselective Formation of Cyano-Bearing All-Carbon Quaternary Stereocenters: Desymmetrization by Copper-Catalyzed N-Arylation. Angew. Chem. Int. Ed. 2014, 53, 9555. († equal contribution)

13.    Cheng, G.-J.; Yang, Y.-F.; Liu, P.; Chen, P.; Sun, T.-Y.; Li, G.; Zhang, X.; Houk, K. N.; Yu, J.-Q.; Wu, Y.-D. Role of N-Acyl Amino Acid Ligands in Pd(II)-Catalyzed Remote C–H Activation of Tethered Arenes. J. Am. Chem. Soc. 2014, 136, 894. (ESI highly cited paper)

14.    Yang, Y.-F.;† Cheng, G.-J.;† Liu, P.; Chen, P.; Zhang, X.; Yu, J.-Q.; Wu, Y.-D.; Houk, K. N. Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity. J. Am. Chem. Soc. 2014, 136, 344. († equal contribution, ESI highly cited paper)

15.    Cheng, G.-J.; Song, L.-J.; Yang, Y.-F.; Zhang, X.; Wiest, O.; Wu, Y.-D. Computational Studies on the Mechanism of the Copper-Catalyzed sp3-C-H Cross-Dehydrogenative Coupling Reaction. ChemPlusChem 2013, 78, 943 (Frontispiece paper).

16.    Zhu, L.; Zhou, C.; Yang, W.; He, S.; Cheng, G.-J.; Zhang, X.; Lee, C.-S. Formal Syntheses of (±)-Platensimycin and (±)-Platencin via a Dual-Mode Lewis Acid Induced Cascade Cyclization Approach. J. Org. Chem. 2013, 78, 7912.

17.    Zhao, K.; Cheng, G.-J.; Yang, H.; Shang, H.; Zhang, X.; Wu, Y.-D.; Tang, Y. Total Synthesis of Incarvilleatone and Incarviditone: Insight into Their Biosynthetic Pathways and Structure Determination. Org. Lett. 2012, 14, 4878.

18.    Yang, Y.-F.; Cheng, G.-J.; Zhu, J.; Zhang, X.; Inoue, S.; Wu, Y.-D. Silicon-Containing Formal 4pi-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Not? Chem. Eur. J. 2012, 18, 7516.


BOOK Cheng, G.-J. “Mechanistic Studies on Transition Metal-Catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods” Springer Theses, 2017, ISBN: 978-981-10-4520-2.