Course Project, Supervisor: Prof. Jiayi Dou

Dec. 2024 - Jan. 2025

• Designed three novel Odorant Binding Proteins (OBPs) to specifically recognize Volatile Organic Compounds (VOCs)—hexanal, octanal, and nonanal—that serve as biomarkers for breast cancer.
• Executed a complete de novo computational design pipeline, generating protein backbones with RFdiffusionAA and designing amino acid sequences using LigandMPNN.
• Validated designs using AutoDock, PyRosetta, and ESMFold, demonstrating that the engineered proteins achieved significantly higher binding affinity and stability compared to their natural counterparts.