The Li research group is aimed to understand the structure and dynamics of matter in both atomic/molecular levels and their "spatio-temporal" collective behavior, especially proteins, DNA/RNAs, lipids, carbohydrates and their functional complexes. We have both theoretical/computational and experimental approaches. In the former approach, novel method developments and applications are used in the areas of molecular docking, molecular dynamics and free energy simulation; In the latter approach, X-ray macro-molecular crystallography is utilized to solve protein 3D structures and their complexes. One important application of our research is the structure-based/computer-aided drug design (SBDD/CADD), and we work on anti-cancer, anti-cardiovascular, anti-diabetic and anti-drug resistance drug discovery.

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