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Our laboratories use a range of tools, from experimental (Arnold & Ruiz: molecular biology, biochemistry, structural biology) to computational (Sun: AI and machine learning models applied to chemistry and biological systems), to pursue the development of drugs for treatment of human diseases, including HIV/AIDS and diseases caused by RNA viruses with pandemic potential (e.g., dengue virus, enteroviruses). Students will utilize AI-driven co-folding algorithms that simultaneously predict 3D structures and ligand binding affinities of protein-ligand complexes to facilitate the discovery and design of inhibitors targeting viral proteins. These predictions will identify purchasable compounds and will be validated experimentally through biochemical assays that probe the function of the viral protein.
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