Liangxu Xie

PhD, Associate Professor
Jiangsu University of Technology
ZhongWu Road 1801
Changzhou, Jiangsu 213001
QQ: 865397865
E-mail: xieliangxu [@] jsut [DOT] edu [DOT] cn

About me

I received the B.Sc. degree in Chemistry from Shandong University (SDU) in 2011 and PhD degree from the University of Hong Kong (HKU) in 2016. Then I worked as Research Assistant at the University of Hong Kong (HKU) under the supervision of Prof. Kwong-Yu Chan in 2017. During 2017-2018, I worked in Hong Kong University of Science and Technology (HKUST) under the supervision of Prof. Xuhui Huang.

Research

My research interests include

Machine learning / Deep learning
Molecular dynamics simulation
Computer aided drug discovery
Bioinformatics

Find out more.

Recent Publications

Xiaohua Lu, Liangxu Xie*, Lei Xu, Rongzhi Mao, Xiaojun Xu*, Chang, Shan*; Multimodal fused deep learning for drug property prediction: Integrating chemical language and molecular graph. Computational and Structural Biotechnology Journal, 2024. 23, 1666-1679
Liangxu Xie, Kwong-Yu Chan * , Vanessa Chi-Ying Li, Molecular dynamics simulation of hydration and free energy of ions in nanochannels of polyelectrolyte threaded metal organic framework and the impacts on selective ion transport; Journal of Molecular Liquids; 2022, 367, 120553
Liangxu Xie, Lei Xu, Ren Kong, Shan Chang*，and Xiaojun Xu*；Improvement of Prediction Performance with Conjoint Molecular Fingerprint in Deep Learning； Front. Pharmacol.；2020, 11, 606668. [pdf]
Liangxu Xie, Huimin Cheng, Dong Fang, Zhe-Ning Chen*, Mingjun Yang*; Enhanced QM/MM Sampling for Free Energy Calculation of Chemical Reactions: A Case Study of Double Proton Transfer, J. Chem. Phys. 2019, 150, 044111. [pdf]
Liangxu Xie, Mingjun Yang*, Zhe-Ning Chen*, Understanding the Entropic Effect in Chorismate Mutase Reaction Catalyzed by Isochorismate-Pyruvate Lyase from Pseudomonas aeruginosa (PchB), Catal. Sci. Technol. 2019, 9, 957-965. [pdf]
Liangxu Xie, Kwong-Yu Chan*, Nick Quirke; Poly(ethylene glycol) (PEG) in a Polyethylene (PE) Framework: A Simple Model for Simulation Studies of a Soluble Polymer in an Open Framework. Langmuir; 2017, 33, 11746-11753. [pdf]

Full list of publications.

Teaching

AI in Physical Chemistry
Python programming

Funding

National Natural Science Foundation of China (Grant No. 22003020);
Natural Science Foundation of Jiangsu Province, China (Grant No. BK20191032);
Jiangsu “Mass Innovation and Entrepreneurship” Talent Programme (Shuang Chuang Ph.D)
Changzhou Sci&Tech Program (Grant No, CJ20200045);
Open funding from Jiangsu Sino-Israel Industrial Technology Research Institute (Grant No, JSIITRI202009);

A brief cv.

Database

Under construction