Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

Fuzhou, Fujian 350002


Research Areas

Theoretical and computational chemistry; molecular dynamics simulation of protein complex in the physiological conditions; functional conformational changes in the biological processes; gene transcriptional machinery; energy and electron transfer pathway in the photosynthetic system; force field development.


2009.8 – 2013.5:    PhD in Chemistry

                               The Hong Kong University of Science and Technology

                               Supervisor:Prof. Yijing YAN, Prof. Xuhui Huang

2005.9 – 2009.7:    Bachelor in Chemistry (Outstanding Graduate)

                               Xiamen University, Fujian, CHINA

Work Experience

2017.1 – now :       Professor

                               State Key Laboratory of Structural Chemistry

       Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

2014.6 – 2017.1:    Research Associate (with Prof. Xuhui HUANG)

                               Department of Chemistry

                               The Hong Kong University of Science and Technology

2013.6 – 2014.5:    Research Associate (with Prof. Yijing YAN)

                               Department of Chemistry

                               The Hong Kong University of Science and Technology


1. Hsieh S.-T., Zhang L., Ye D.-W., Huang X.*, Cheng Y.-C.*, “A Theoretical Study on the Dynamics of Light Harvesting in the Dimeric Photosystem II Core Complex: Regulation and Robustness of Energy Transfer Pathways”, Faraday Discussions, 216, 94-115 (2019)

2.   Chen X., Song J., Chen Z.-N., Jin T., Long F., Xie H., Zheng Y.,* Zhuang W.,* Zhang L.*, “Rational Designing of 8-Hydroxyquinolin-Imidazolinone-Based Fluorescent Protein Mutants with Dramatically Red: A Computational Study”,J. Comput. Chem.39, 2307–2315 (2018)

3. Zheng, X., Zhu, L., Zeng, X., Meng, L., Zhang, L., Wang, D., Huang, X., “Kinetics-Controlled Amphiphiles Self-Assembly Processes”, J. Phys. Chem. Lett., 8, 1798-1803 (2017)

4. Feng, Y., Zhang, L. (co-first), Wu, S., Liu, Z., Gao, X., Zhang, X., Liu, M., Liu, J., Huang, X., Wang, W., “Conformational Dynamics of apo-GlnBP Revealed by Experimental and Computational Analysis”, Angew. Chem. Int. Ed. 55 (45), 13990–13994 (2016)

5.   Lin, H., Chen, S., Hu, H., Zhang, L., Ma, T., Lai, J. Y. L., Li, Z., Qin, A., Huang, X., Tang, B. and Yan, H., “Reduced Intramolecular Twisting Improves the Performance of 3D Molecular Acceptors in Non-Fullerene Organic Solar Cells”, Adv. Mater. 28 (38), 8546-8551 (2016)

6.   Zhang, L., Jiang H., Sheong F. K., Pardo-Avila F., Cheung P. P.-H., Huang X., “Constructing Kinetic Network Models to Elucidate Mechanisms of Functional Conformational Changes of Enzymes and their Recognition with Ligands”, Book Chapter, Methods in Enzymology, Computational approaches for studying Enzyme Mechanism, (Editor G.A. Voth), 578, 343–371 (2016) 

7.  Zhang, L., Pardo-Avila, F., Unarta, C. I., Cheung, P.-H. P., Wang, G., Wang, D., and Huang, X., “Elucidation of the Dynamics of Transcription Elongation by RNA Polymerase II using Kinetic Network Models”, Acc. Chem. Res. 49 (4), 687–694 (2016)

8. Da, L.-T., Pardo-Avila, F., Xu, L., Silva, D.-A., Zhang, L., Gao, X., Wang, D., Huang, X., “Bridge Helix Bending Promotes RNA Polymerase II Backtracking through a Critical and Conserved Threonine Residue”, Nature Communications 7, 11244 (2016)

9.  Hwang, C., Xu, L., Wang, W., Ulrich, S., Zhang, L., Chong, J., Shin, J. H., Huang, X., Kool, E., McKenna, C., Wang, D., “Functional Interplay between NTP Leaving Group and Base Pair Recognition during RNA Polymerase II Nucleotide Incorporation Revealed by Methylene Substitution”, Nucl. Acids Res. 44 (8), 3820-3828 (2016)

10.  Zhang, L., Silva, D.-A., Pardo-Avila, F., Wang, D., Huang, X., “Structural Model of RNA Polymerase II Elongation Complex with Complete Transcription Bubble Reveals NTP Entry Routes”, PLoS. Comp. Bio. 11, e1004354 (2015)

11.   Zhao, J., Li, Y., Zhang, J., Zhang, L., Lai, J.Y.L., Jiang, K., Mu, C., Li, Z., Chan, C.L.C., Hunt, A., Mukherjee, S., Ade, H., Huang, X., Yan, H. “The Influence of Spacer Units on Molecular Properties and Solar Cell Performance of non-Fullerene Acceptors”, J. Mater. Chem. A 3, 20108-20112 (2015)

12. Xu, L., Wang, W., Zhang, L., Chong, J., Huang, X., Wang, D., “Impact of Template Backbone Heterogeneity on RNA Polymerase II Transcription”, Nucl. Acids Res. 43 (4), 2232-2241 (2015)

13. Liu, Y., Mu, C., Jiang, K., Zhao, J., Li, Y., Zhang, L., Li, Z., Lai, J., Hu, H., Ma, T., Hu, R., Yu, D., Huang, X., Tang, B., Yan, H. “A Tetraphenylethylene Core-based 3D Structure Small Molecular Acceptor Enabling Efficient non-Fullerene Organic Solar Cells”, Adv. Mater. 27 (6), 1015-1020 (2015)

14. Zhang, L., Silva, D.-A., Yue, A., Zhang, H., Yan, Y.J., Huang, X., “Dynamic Protein Conformations Preferentially Drive Energy Transfer along Active Chain of the Photosystem-II Reaction Center”, Nature Communications 5, 4170 (2014)

15. Xu, L., Zhang, L., Chong, J., Xu, J., Huang, X., Wang, D., “A Chemical Perspective on Transcriptional Fidelity and Evolution: Asymmetric Recognition of Phosphodiester Linkage by RNA Polymerase II”, Proc. Nat. Acad. Sci. U.S.A. 111, E3269–E3276 (2014)

16. Zhang, L., Silva, D.-A., Yan, Y.J., Huang, X., “Force Field Development for Cofactors in the Photosystem II”, J. Comput. Chem. 33 (25), 1969–1980 (2012)

Honors & Distinctions

2017, National 1000 Youth Talents Program of China