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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
