We carry out theoretical and computational studies of the structure, dynamics and reactivity of biomacromolecules in  solution.  Of particular interest are enzymatic reactions and protein-substrate interactions.  Additional work emphasizes on development of combined quantum mechanical and molecular mechanical (QM/MM) methods, and potential energy functions.  We make heavy use of computational resources at the University of Minnesota Supercomputing Institute as well as workstations in our laboratory.  The following pages will provide you with a brief description of the research areas and some of the projects that are currently being investigated in our group, including enzymatic reaction mechanisms, organic and organometallic chemistry, and catalysis.  If you would like to receive reprints of publications or additional information concerning our research, you may direct your requests to gao@chem.umn.edu. 

           Dynamics of Sarcolipin in Lipid Membrane

           Quantum Mechanical Tunneling in Enzyme Catalysis

           MOVB

            Interaction Energy Decomposition

           The Generalized Hybrid Orbital (GHO) Method

           Ewald Lattice-sum for QM/MM Calculations

           QM/MM-PIPF

          Email Jiali Gao at gao@chem.umn.edu

          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

          Secretary: Sheryl Frankel,  Email:  frankel@chem.umn.edu, Phone: 612-625-5066                  

The University of Minnesota is an equal opportunity educator and employer.

Copyright 2001-2004 by the Regents of the University of Minnesota.

This page was last modified in December 2004.

For questions and comments, contact Kiniu at kywong@chem.umn.edu.