Jiali Gao
Graduate Faculty (Chemistry)
101G Smith Hall, 625-0769, email jgao @ umn.eduhttp://vesta.chem.umn.edu/
Dirac Medal, World Association of Theoretically Oriented Chemists (WATOC), 2000; Albert Hofmann Centennial Prize (for contributions to computational enzymology), The Organic Chemistry Institute, University of Zurich, 2006.
2007 – 2011, NIH: Member, NIH MSFD Study Section; 1996 – 2006, NIH: Ad hoc member: NIH BBCA, BP, BMT Study Sections; 1999 – 2003, NIH: Member, NIH BBCA Study Section; 1999 – 2001, San Diego Supercomputing Center, NSF: NSF-NPCI, Resource Allocation Committee; 1990 - present: Reviewer for more than 30 Journals and 10 funding agencies
Research Areas
Computational and theoretical studies of biomolecular dynamics and functions, including enzyme catalysis, protein-lipid interactions, nucleic acids and protein interactions and assembly. The work involves development of computational methodologies by combSelected Publications
Wong, K.; Gao, J, “The Reaction Mechanism of Paraoxon Hydrolysis by Phosphotriesterase from Combined QM/MM Simulations.”, Biochemistry (2007)
Major, D. T. Gao, J., “An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for ComputingKinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes.”, J. Chem. Theory Comput. (2007)
Mo, Y. Gao, J., “The Origin of the Internal Rotational Barrier of Ethane.”, Acc. Chem. Res. (2007)
Gao, J.; Ma, S.; Major, D. T.; Nam, K.; Pu, J.; Truhlar, D. G., “Mechanisms and free energies of enzymatic reactions.”, Chem. Rev. (2006)
Pu, J.; Gao, J.; Truhlar, D. G., “Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.”, Chem. Rev. (2006)
Education
Ph.D. (Chemistry), Purdue University, 1987