Jiali Gao

portrait of Professor Jiali Gao

Jiali Gao

Professor, Department of Chemistry


Kolthoff Hall
Room 241A
225 Pleasant Street Se
Minneapolis, MN 55455


B.S. Beijing University, 1982

Ph.D. Purdue University, 1987

Research Interests

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

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. understanding the origin of enzyme catalysis; and
  3. modeling the diffusion and interactions of macromolecular particles in cellular environment.

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