Dr. Zhu earned his Ph.D. in Computational Chemistry from University of Amsterdam, where he was a Marie-Curie Early Stage Researcher studying the mechanism of allosteric protein receptors via molecular simulation. He then worked as a Postdoctoral Fellow at The Hong Kong University of Science and Technology with a focus on the integration of enhanced sampling methods with the framework of Markov State Models. Since August 2018, he has been an Assistant Professor in Arieh Warshel Institute of Computational Biology, School of Science and Engineering (SSE), The Chinese University of Hong Kong (Shenzhen).

Dr. Zhu’s current research focuses on RNA-protein interactions, mechanism of RNA/DNA interference and the development of automated path searching methods and other enhanced sampling techniques. He has published 20 papers on recognized journals, such as Physical Review Letters, The Journal of Physical Chemistry Letters, PLOS Computational Biology, Current Opinion in Structural Biology, Journal of Computational Chemistry.

Academic Publications

Journal Articles:

[1] Longcan Mei, Yanping Zhou, Lizhe Zhu, Changlin Liu, Zhuo Wu, Fangkui Wang, Gefei Hao, Di Yu, Hong Yuan*, and Yanfang Cui*. Site-Mutation of Hydrophobic Core Residues Synchronically Poise Super Interleukin 2 for Signaling: Identifying Distant Structural Effects through Affordable Computations. International Journal of Molecular Sciences, 19:916–938, 2018.

[2] Ilona Christy Unarta, Lizhe Zhu, Carmen Ka Man Tse, Peter Pak-Hang Cheung, Jin Yu, and Huang Xuhui. Molecular mechanisms of RNA polymerase II transcription elongation elucidated by kinetic network models. Current Opinion in Structural Biology, 49:54–62, 2018.

[3] Xiangze Zeng, Lizhe Zhu, Xiaoyan Zheng, Marco Cecchini, and Xuhui Huang. Harnessing complexity in molecular self-assembly using computer simulations. Physical Chemistry Chemical Physics, 20:6767–6776, 2018.

[4] Matthew Bratkowski, Ilona C. Unarta, Lizhe Zhu, Xuhui Huang, and Xin Liu*. Structural dissection of the TFIIB-Ssu72 interaction implicated in promotor-terminator crosstalk. Journal of Biological Chemistry, 293:1651–1665, 2018.

[5] Xiangze Zeng, Zhan-Wei Li, Xiaoyan Zheng, Lizhe Zhu, Zhao-Yan Sun, Zhong-Yuan Lu, and Xuhui Huang. Improving the productivity of monodisperse polyhedral cages by the rational design of kinetic self-assembly pathways. Physical Chemistry Chemical Physics, 20:10030–10037, 2018.

[6] Lizhe Zhu, Hanlun Jiang, Fu Kit Sheong, Xuefeng Cui, Yanli Wang, Xin Gao*, and Xuhui Huang*. Understanding the core of RNA interference: The dynamic aspects of Argonaute-mediated processes. Progress in Biophysics and Molecular Biology, 128:39–46, 2017.

[7] Siqin Cao, Lizhe Zhu, and Xuhui Huang*. 3DRISM-HI-D2MSA: An improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute-solvent electrostatic interactions. Molecular Physics, 102:1–11, 2017.

[8] Wei Wang, Siqin Cao2, Lizhe Zhu2, and Xuhui Huang*. Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules. Wiley Interdisciplinary Reviews: Computational Molecular Science, page e1343, 2017.

[9] Luming Meng, Fu Kit Sheong, Xiangze Zeng, Lizhe Zhu, and Xuhui Huang*. Path Lumping: an efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems. The Journal of Chemical Physics, 147(4):044112, 2017.

[10] Xiaoyan Zheng, Lizhe Zhu, Xiangze Zeng, Luming Meng, Lu Zhang, Dong Wang, and Xuhui Huang*. Kinetics-controlled amphiphile self-assembly processes. The Journal of Physical Chemistry Letters, 8(8):1798–1803, 2017.

[11] Song Liu, Lizhe Zhu*, Fu Kit Sheong, Wei Wang, and Xuhui Huang*. Adaptive Partitioning by Local Density peaks (APLoD): an efficient density based clustering algorithm for analyzing molecular dynamics trajectories. Journal of Computational Chemistry, 38(3):152–160, 2017.

[12] Qiushi Zhang, Xiaoyan Zheng, Guowen Kuang, Weihua Wang, Lizhe Zhu, Rui Pang, Xingqiang Shi, Xuesong Shang, Xuhui Huang, Pei Nian Liu*, and Nian Lin*. Singlemolecule investigations of conformation adaptation of porphyrins on surfaces. The Journal of Physical Chemistry Letters, 8(6):1241–1247, 2017.

[13] Xiangze Zeng, Bin Li, Qin Qiao, Lizhe Zhu, Zhong-Yuan Lu*, and Xuhui Huang*. Elucidating dominant pathways of the nano-particle self-assembly process. Physical Chemistry Chemical Physics, 18:23494–23499, 2016.

[14] Lizhe Zhu, Hanlun Jiang, Fu Kit Sheong, Xuefeng Cui, Xin Gao, Yanli Wang, and Xuhui Huang*. A flexible domain-domain hinge promotes an induced-fit dominant mechanism for the loading of guide-DNA into Argonaute protein in Thermus thermophilus. The Journal of Physical Chemistry. B, 120(10):2709–2720, 2016.

[15] Xiaoyan Zheng, Qian Peng*, Lizhe Zhu, Yujun Xie, Xuhui Huang*, and Zhigang Shuai*. Unraveling the aggregation effect on amorphous phase AIE luminogens: a computational study. Nanoscale, 8:15173–15180, 2016.

[16] Lizhe Zhu, Fu Kit Sheong, Xiangze Zeng, and Xuhui Huang*. Elucidation of the conformational dynamics of multi-body systems by construction of Markov state models. Physical Chemistry Chemical Physics, 18:30228–30235, 2016.

[17] Hanlun Jiang, Fu Kit Sheong, Lizhe Zhu, Xin Gao, Julie Bernauer*, and Xuhui Huang*. Markov State Models reveal a two-step mechanism of miRNA loading into the human Argonaute protein: selective binding followed by structural re-arrangement. PLOS Computational Biology, 11(7):e1004404, 2015.

[18] Lizhe Zhu, Peter G. Bolhuis, and Jocelyne Vreede*. The HAMP signal relay domain adopts multiple conformational states through collective piston and tilt motions. PLOS Computational Biology, 9(2):e1002913, 2013.

[19] Lizhe Zhu, Daan Frenkel, and Peter G. Bolhuis*. Role of fluctuations in ligand binding cooperativity of membrane receptors. Physical Review Letters, 106(16):168103, 2011.

[20] Maria Werner, Lizhe Zhu, and Erik Aurell*. Cooperative action in eukaryotic gene regulation: Physical properties of a viral example. Physical Review E, 76:061909, Dec 2007.


Book Chapters:

[1] Hanlun Jiang, Lizhe Zhu, Amélie Héliou, Xin Gao*, Julie Bernauer*, and Xuhui Huang*. Elucidating Mechanisms of Molecular Recognition Between Human Argonaute and miRNA Using Computational Approaches, pages 251–275. Springer New York, New York, NY, 2017.