Principal Investigator

Dr. Jing Huang
Ph.D., Chemistry, University of Basel
M.Sc., Physics, Tsinghua University
B.Sc., Physics, Tsinghua University

Research Associate Professors

Dr. You Xu
force field development; protein-DNA interactions
Ph.D., Biophysics, Karolinska Institutet
M.Sc., Computational Chemistry, East China University of Science and Technology
B.Sc., Pharmaceutical Chemistry, Southeast University

Dr. Lingling Shen
conformational dynamics
Ph.D., Pharmaceutical Chemistry, CAS Shanghai Institute of Materia Medica
M. Sc., Biology, CAS Institute of Biophysics
B.Sc., Physics, Beijing Normal University


Postdoctoral Researchers and Research Assistant Professors

Dr. Yingnan Hou
protein-protein interactions
Ph.D., Mathematics, Shandong University
B.Sc., Mathematics, Henan University


Dr. Wenyi Zhang
docking algorithms; drug design
Ph.D., Computer Science, Northeast Normal University
B.Sc., Computer Scinece, Northeast Normal University

Dr. Jing Xue
free energy calculation; drug design
Ph.D., Chemical Engineering, Tsinghua University
M.Sc., Chemical Engineering, CAS Institute of Process Engineering
B.Sc., Chemical Engineering, Tsinghua University

Dr. Zilin Song
sampling; ligand-protein interaction
Ph.D., Computational Chemistry, Southern Methodist University
M.E., Chemical Engineering, Wuhan Institute of Technology
B.E., Chemical Engineering, Wuhan Institute of Technology

Dr. Xiaoli Lu
membrane protein simulations; free energy methods
Ph.D., Biology, Westlake University
M.Sc., Biology, Northwestern Polytechnical University
B.Sc., Biology, Northwestern Polytechnical University

Dr. Jinfeng Chen
force fields; drug discovery
Ph.D., Biology, Westlake University
M.Sc., Environmental Science, Shandong University
B.Sc., Chemistry, Jilin University


Dr. Shiyue Yang
force fields; algorithm development
Ph.D., Chemistry, University of Southampton
B.Sc., Chemistry, Shanghai Jiaotong University


Dr. Tengyu Xie
membrane transporter; protein structure prediction
Ph.D., Biology, Westlake University
M.Eng., Control Science and Engineering, Zhejiang University of Technology
B.Eng., Measurement and Control Technology, Wuhan Institute of Technology

Dr. Yuxuan Wang
conformational sampling; drug design
Ph.D., Genetics, King’s College London
B.Sc., Marine Pharmacology, China Pharmaceutical University


PhD Students

Ms. Jing Xiao
Development and implementation of MD algorithms on FPGA
M.Sc., Electric Engineering, University of Southampton
B.Sc., Biomedical Engineering, Northeastern University



Mr. Cheng Qian
protein-protein interactions; free energy calculations
B.Sc., Physics, Shandong University



Ms. Kaiyue Zhang
AI drug design
B.Sc., Bioinformatics, Harbin Medical University



Ms. Jinyin Wang
identification and quantification algorithms in proteomics
M.Eng., Biomedical Engineering, Fudan University
B.Sc., Physics, Fudan University

Ms. Qiaozhu Tan
MPID force field, computer-aided drug design
M.Sc., Pharmacy, CAS Northwest Institute of Plateau Biology
B.S.M., Pharmacy, Qinghai University for Nationalities


Ms. Runtong Qian
ligand-protein binding
B.Sc., Bioinformatics, CUHK Shenzhen





Mr. Rui Zhan
M.Sc., Drug Discovery and Translational Biology, University of Edinburgh
B.Sc., Biopharmaceutical, China Pharmaceutical University



Ms. Xinping Feng
M.Sc., Chemistry, University of Chinese Academy of Sciences
B.Sc., Chemistry, China Agricultural University


Ms. Yuxing Wang
B.Sc., Computer Science, Zhejiang University



Mr. Jiang Du
M.Sc., Polymer Chemistry and Physics, Northwest University
B.Eng., Applied Chemistry, Changchun University of Science and Technology



Ms. Caiwei Xiong
M.Sc., Biostatistics, University of North Carolina at Chapel Hill
B.Sc., Statistics, Shanghai University of Finance and Economics

System Adminstrator

Mr. Yidan Wang
B.E., Communication Engineering, Zhejiang University City College


Research Assistant






Selected Awards Received by PhD Students During Their Stay in the Group

National Scholarship for Graduate Students:
Ye Ding (2019), Xiaoli Lu (2022)

SuWu Scholarship, Westlake University:
Chengwei Zhang (2021), Tengyu Xie (2022)

Outstanding Graduates of Zhejiang Province:
Xiaoli Lu (2023)


Selected Grants Secured by Postdoc Fellows as Independent Investigators During Their Stay

China Postdoctoral Fund:
Zongyang Qiu (2021), Zilin Song (2023)

Natural Science Foundation of Zhejiang Province, General Program:
You Xu(2020-2022), Wenyi Zhang (2023-2025), Yingnan Hou (2023-2025)