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  • Jiali Gao


    • Chemical Biology, Protein Dynamics
    • Chemical Physics, Quantum-Classical Models of Biology
    • Chemical Theory & Computation, Quantum-Classical Models of Biology
    • Organic Chemistry, Computational Chemistry
    • Energy & Catalysis
    • B.S. Beijing University, 1982
    • Ph.D. Purdue University, 1987
    Office: 241A Smith Hall

Principal Research Interests

We develop computational methods to study systems of biological interest. In each project, we identify a question of biological or chemical significance. Then, we develop the theory and implement it in a computer program to carry out detailed simulations of the system. In particular, we combine quantum mechanics and molecular mechanics (QM/MM) to model large molecular systems, including proteins and nucleic acids. The focus of our group includes:

  1. development of novel combined QM/MM methods to study chemical and biological reactions;
  2. an understanding of the origin of enzyme catalysis; and
  3. modeling the diffusion and interactions of macromolecular particles in cellular environment.

Jiali Gao landing page research image

Honors and Awards

  • International Academy of Quantum Molecular Science, 2016
  • Albert Hofmann Centennial Prize - Organic Chemistry Institute, University of Zurich, 2006
  • Dirac Medal of the World Association of Theoretically Oriented Chemists, 2000

Mailing Address

  • Jiali Gao, University of Minnesota, Department of Chemistry
  • B-5, 139 Smith Hall, 207 Pleasant St SE
  • Minneapolis, MN 55455-0431