Biomolecular processes take place in complex environments. Our group develops theoretical and computational methods to cope with this complexity in order to understand some interesting questions. Of particular interest are enzymatic reactions in solution and macromolecular interactions in cell. Our research includes development of a novel quantum force field for biomolecular simulations, and combined quantum mechanical and molecular mechanical (QM/MM) methods for processes involving changes in electronic structure. Additionally, we develop valence bond-based techniques for condensed-phase and biochemical transformations, making use of block-localized molecular orbital theory (also known as Block-Localized Wavefunction or BLW) and block-localized density functional theory (BLDFT). The use of BLDFT to construct localized or constrained electronic states using DFT in VB theory (called VBDFT), which is a multistate density functional theory (MSDFT), has the advantage of including both dynamic (through DFT) and static (in the VB Hamiltonian) correlation effects. We make heavy use of the computational resources at the University of Minnesota Supercomputing Institute. The following pages provide you with a brief description of some of the research areas and projects that have been investigated in our group. If you would like to receive reprints of publications or additional information concerning our research, you may direct your requests to jiali at jialigao.org.

Tollen's Test. You may want to see the silver coat 2 minutes after this picture was taken here.

Solvent polarity revealed by Reichardt's dye.

Teaching is an important and integral part of our academic endeavour. I teach Introductory Organic Chemistry, Physical Chemistry including Quantum Mechanics, Thermodynamics and Chemical Kinetics, and Computational Biochemistry.

For sophomore Introductory Organic Chemistry, I emphasize comprehension of physical concepts, appreciation of physical and chemical properties of organic compounds and reactions, and development of the ability to analyze and solve mechanistic problems rather than focusing on memorization. The latter may be accomplished individually in other places. To achieve our goals, I integrate laboratory demos into lectures. A selection of lecture-demo experiments can be found here.

For physical chemistry, the key is to develop analytical and problem solving skills in addition to comprehnsion of physical concepts. Computational Biochemistry (offered as computational chemistry) is a research-oriented course with focus on condensed-phase chemistry and molecular dynamics simulations of problems of chemical and biological interest.

          Phone: 612-625-0769
          Lab: 612-625-5325 or 612-625-2909
          Fax: 612-626-7541
          Office: 101G Smith Hall and 475 Walter Library

          Mailing address:
          Department of Chemistry
          University of Minnesota
          207 Pleasant Street, SE
          Minneapolis, MN 55455-0431

Some of the material described on this Web site is based in part upon work supported by the National Institutes of Health (under grant No. R01-GM46736 and RC1-GM091445), and by the National Science Foundation (under grant No. CHE-097162), and by the Univeristy of Minnesota Supercomputing Institute. Opinions, findings, conclusions, or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Inistutes of Health, the National Science Foundation, or other sponsors.

Jiali Gao Group @ The University of Minnesota