Hui Liu

Release time:Dec 24, 2019Edit:Browse times:

Personal Information

Basic Information



Hui Liu




Associate Professor


College of Informatics, Huazhong Agricultural University 


1 Shizishan Street, Hongshan District, Wuhan 430070, China




Research Interest

Molecular simulations; Computer-aided drug design

Academic Activities


Education and Research Experience

2001.09~2005.07: Undergraduate student, College of Pharmaceutical Sciences, Wuhan University

2005.09~2010.12: Doctorate candidate, College of Life Sciences, Wuhan University

2014.05~2017.12: Postdoctoral research fellow, College of Pharmaceutical Sciences, Zhejiang University

2018.01~present: Associate professor, College of Informatics, Huazhong Agricultural University



Fundamental Research Funds for the Central Universities (Grant number: 2662018QD019), 2018-2020.


Selected Recent Publications (* for corresponding authors)

1. Liu, H.; Hou, T. CaFE: a tool for binding affinity prediction using end-point free energy methods. Bioinformatics 2016, 32, 2216-2218.

2. Liu, H.; Li, D.; Li, Y.; Hou, T. Atomistic molecular dynamics simulations of ATP-binding cassette transporters. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2016, 6, 255-265.

3. Liu, H.; Chen, F.; Sun, H.; Li, D.; Hou, T. Improving the efficiency of non-equilibrium sampling in the aqueous environment via implicit-solvent simulations. J. Chem. Theory Comput. 2017, 13, 1827-1836.

4. Ding, H.*; Liu, H.* Mapping the binding hot spots on human programmed cell death 1 and its ligand with free-energy simulations. J. Chem. Inf. Model. 2019, 59, 4339-4349.

5. Weng, G.; Wang, E.; Wang, Z.; Liu, H.; Zhu, F.; Li, D.; Hou, T. HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA. Nucleic Acids Res. 2019, 47, W322-W330.

6. Wang, E.; Sun, H.; Wang, J.; Wang, Z.; Liu, H.; Zhang, J. Z. H.; Hou, T. End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design. Chem. Rev. 2019, 119, 9478-9508.




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