• Structure & Dynamics-Based Drug Design

    a. Allosteric modulator design
    b. Multi-target drug design
    c. Design and discovery of small molecules that modulate protein structure, dynamics and interaction landscape through binding   

  • Artificial Intelligence (AI)-Driven Drug Design

    a. Deep learning-based de novo peptide design (e.g., cell-penetrating peptides, endosomal escape peptides, and protein-protein interaction inhibitors)     
    b. Deep generative models for protein pocket-based design of  small molecules 
    c. Protein functional dynamics prediction with deep learning

  • Structural Modeling and Molecular Dynamics (MD) Simulation of Complex Biomolecular Systems

    a. Membrane lateral structure and protein function
    b. Molecular mechanisms in bacteriophage φ29 DNA packaging motor/ring ATPases
    c. Sterol-regulating mechanisms of SREBP cleavage-activating protein (SCAP) and drug design targeting the SREBP pathway
    d. Nanoscale structure and dynamics of the vinculin-cadherin-catenin complex probed by neutron scattering and MD simulation