,
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AIDD PhD:

AIDD8124 Chemobioinformatics

AIDD8299 Thesis

Big data and IoT MSc:

COMP6117 Selected Topics II:  Theory and Practice in Artificial Intelligence driven Drug Discovery

COMP6298 Project Report

Dr. Zhang Qianqian is a lecturer at Macao Polytechnic University. She graduated from Lanzhou University in 2022 with a Ph.D. in Medicinal Chemical Biology. Her main research area is CADD, including the mechanism of anti-tuberculosis drug resistance at the molecular level, the conformational transition mechanism of bio-macromolecular systems, structure-based virtual screening and drug design.

  • Current Employer/Organization

    Macao Polytechnic University - FCA

  • Current Position

    Lecturer

    Macao Polytechnic University

  • Subjects Taught

    AIDD PhD:

    AIDD8124 Chemobioinformatics

    AIDD8299 Thesis

    Big data and IoT MSc:

    COMP6117 Selected Topics II:  Theory and Practice in Artificial Intelligence driven Drug Discovery

    COMP6298 Project Report

  • Education

    2017-2022: Ph.D. degree at School of Pharmacy, Lanzhou University, Major in Medicinal Chemical Biology
    2013-2017: B.S. degree at School of Chemistry and Chemical Engineering, Henan Normal University, Major in Pharmaceutical Engineering

  • Research Interests

    Computer-aided drug design; MD simulation; Artifical intelligence driven drug design

  • Work Experience

    2023-present: Lecturer, Macao Polytechnic University

  • Publications

    1. Zhao L, Ma X, Liu B, Yao X, Liu H, Zhang Q*. Investigating the unbinding mechanisms and kinetics of MmpL3 inhibitors: A computational study. Protein Science, 2025, 34: e70163.
    2. Liu B, Zhao L, Tan Y, Yao X, Liu H, Zhang Q*. Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening. ACS Chemical Neuroscience, 2025, 16: 1617-1630.
    3. Zhao C#, Mou X#, Zhang Q#, Chen C#, Zhu Y, Hong L, Liu H*, Wu J*, Geng J*, Bao R*. Pore lipid modifications modulate MscS nanopore for enhanced single-molecule sensing. Biosensors and Bioelectronics, 2025, 117250.
    4. Zhao L, Liu B, Tong HHY, Yao X, Liu H, Zhang Q*. Inhibitor binding and disruption of coupled motions in MmpL3 protein: Unraveling the mechanism of trehalose monomycolate transport, Protein Science, 2024, 33, e5166.
    5. Zhu Y#, Mou X#, Song Y#, Zhang Q#, Sun B, Liu H*, Tang H*, Bao R*. Molecular mechanism of the one-component regulator RccR on bacterial metabolism and virulence. Nucleic acids research. 2024, gkae171.
    6. Wang L#, Zhang Q#, Tong HHY, Yao X, Liu H*, Li G*. Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2024, 14: e1704.
    7. Gong X, Li S, Huang J, Tan S, Zhang Q, Tian Y, Li Q, Wang L, Tong HHY, Yao X, Chen C, Lee SM, Liu H*. Discovery of potent LRRK2 inhibitors by ensemble virtual screening strategy and bioactivity evaluation. European journal of medicinal chemistry. 2024, 279:116812.
    8. Zhou Y#, Liu H#, Song Y#, Zhang Q#, Kan Y, Tang X, Xiao Q, Xiang Q, Liu H*, Luo Y*, Bao R*. Structural and dynamics studies of the SpCas9 variant provide insights into the regulatory role of the REC1 domain. ACS Catalysis, 2022, 12:8687-8697.
    9. Zhang Q, Zhao N, Meng X, Yu F, Yao X, Liu H*. The prediction of protein-ligand unbinding for modern drug discovery. Expert Opinion on Drug Discovery, 2022, 17:191-205.
    10. Zhang Q, Tan S, Xiao T, Liu H, Shah SJA, Liu H*. Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation. Antimicrobial Agents and Chemotherapy, 2020, 64:e02476-19.


  • Description

    1. Study on the mechanism of drug resistance against drug-resistant tuberculosis;
    2. Repurposing of drugs against drug-resistant tuberculosis;
    3. Discovery and design of drugs against idiopathic pulmonary fibrosis (IPF).

  • Journal papers

    1. Zhao L, Ma X, Liu B, Yao X, Liu H, Zhang Q*. Investigating the unbinding mechanisms and kinetics of MmpL3 inhibitors: A computational study. Protein Science, 2025, 34: e70163.
    2. Liu B, Zhao L, Tan Y, Yao X, Liu H, Zhang Q*. Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening. ACS Chemical Neuroscience, 2025, 16: 1617-1630.
    3. Zhao C#, Mou X#, Zhang Q#, Chen C#, Zhu Y, Hong L, Liu H*, Wu J*, Geng J*, Bao R*. Pore lipid modifications modulate MscS nanopore for enhanced single-molecule sensing. Biosensors and Bioelectronics, 2025, 117250.
    4. Zhao L, Liu B, Tong HHY, Yao X, Liu H, Zhang Q*. Inhibitor binding and disruption of coupled motions in MmpL3 protein: Unraveling the mechanism of trehalose monomycolate transport, Protein Science, 2024, 33, e5166.
    5. Zhu Y#, Mou X#, Song Y#, Zhang Q#, Sun B, Liu H*, Tang H*, Bao R*. Molecular mechanism of the one-component regulator RccR on bacterial metabolism and virulence. Nucleic acids research. 2024, gkae171.
    6. Wang L#, Zhang Q#, Tong HHY, Yao X, Liu H*, Li G*. Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2024, 14: e1704.
    7. Gong X, Li S, Huang J, Tan S, Zhang Q, Tian Y, Li Q, Wang L, Tong HHY, Yao X, Chen C, Lee SM, Liu H*. Discovery of potent LRRK2 inhibitors by ensemble virtual screening strategy and bioactivity evaluation. European journal of medicinal chemistry. 2024, 279:116812.
    8. Zhou Y#, Liu H#, Song Y#, Zhang Q#, Kan Y, Tang X, Xiao Q, Xiang Q, Liu H*, Luo Y*, Bao R*. Structural and dynamics studies of the SpCas9 variant provide insights into the regulatory role of the REC1 domain. ACS Catalysis, 2022, 12:8687-8697.
    9. Zhang Q, Zhao N, Meng X, Yu F, Yao X, Liu H*. The prediction of protein-ligand unbinding for modern drug discovery. Expert Opinion on Drug Discovery, 2022, 17:191-205.
    10. Zhang Q, Tan S, Xiao T, Liu H, Shah SJA, Liu H*. Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation. Antimicrobial Agents and Chemotherapy, 2020, 64:e02476-19.