Undergraduate Researcher — Computer-Aided Drug Design
Apr 2025 – Jul 2026 · completedDry LabAI Therapeutics & Molecular Simulation Lab (ATOMs Lab) · XJTLU, Suzhou · Supervisor: Dr. Sijin Wu
- Carried the computational campaign against myostatin (MSTN) end to end: structure-based drug design and molecular dynamics simulations of the receptor–ligand system.
- Ran the virtual screening and molecular docking rounds that identified candidate inhibitors.
- Explored PD-L1-directed PROTACs using molecular dynamics simulations, investigating how different linker designs modulate their conformational behaviour.
- Quantified candidates with binding free energy analysis and protein–ligand stability assessment to prioritise leads.
- Outcomes: co-authored manuscript under review at the Journal of Chemical Information and Modeling, plus a first-author poster at the 35th CCS Congress; this work won the Third Prize for Innovative Achievements at the 18th National Pharmaceutical Circles Forum.