Research

Competitively selected from 150 applicants to design a novel inhibitor targeting the SR-B1 and DOCK4 interaction to reduce inflammation-driven atherosclerosis.

My research focuses on designing a novel small-molecule inhibitor targeting the SR-B1 and DOCK4 protein interaction as a therapeutic strategy for reducing inflammation-driven atherosclerosis.

The computational research pipeline I built includes: - **Protein visualization**: Used UCSF ChimeraX and PyMOL to visualize protein structures, analyze binding interfaces, and identify candidate inhibitor target sites. - **Molecular docking**: Performed docking simulations with AutoDock, MGL Tools, and AutoDock Vina to evaluate protein–inhibitor interactions. - **Molecular dynamics**: Applied GROMACS and AMBER simulations, visualized in VMD, to assess structural stability and interaction persistence. - **Structure prediction**: Leveraged AlphaFold, ColabFold, and AlphaFold Multimer for protein structure prediction and protein–protein interaction modeling. - **Data analysis**: Organized and compared computational results in Microsoft Excel to support iterative design decisions.