-Jiali Gao Researcher Activity Profile

Research Author Detailed Information 

Jiali Gao Publication Rate By Year

Jiali Gao has published 1 paper(s) in 2002, 2 paper(s) in 2005, 4 paper(s) in 2006, 11 paper(s) in 2007, 5 paper(s) in 2008, for a total of 23 research publications in total.

Jiali J Gao Author Information

LAST NAME: gao

FIRST NAME: jiali

INITIALS: J

AFFILIATION:

Papers

Jiali Gao's Publication Record

1. Year Published: 2007
Department of Diagnostic and Biological Sciences, University of Minnesota, Minneapolis, MN 55455, USA.
2. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals. Year Published: 2005
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E, Minneapolis, MN 55455-0431, USA.
3. Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase. Year Published: 2006
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA.
4. Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions. Year Published: 2006
Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA.
5. Mechanisms and free energies of enzymatic reactions. Year Published: 2006
Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA. gao@chem.umn.edu
6. Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase. Year Published: 2007
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Smith Hall, Minneapolis, Minnesota 55455-0431, USA.
7. Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase. Year Published: 2007
School of Chemistry, Cardiff University, Park Place, Cardiff, CF10 3AT, U.K. allemannrk@cf.ac.uk
8. Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K. Year Published: 2007
Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455, USA.
9. The Reaction Mechanism of Paraoxon Hydrolysis by Phosphotriesterase from Combined QM/MM Simulations. Year Published: 2007
Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455.
10. The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations. Year Published: 2007
Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.
11. An automated integration-free path-integral method based on Kleinert's variational perturbation theory. Year Published: 2007
Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, Minneapolis, Minnesota 55455, USA.
12. Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K. Year Published: 2007
Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455, USA.
13. An automated integration-free path-integral method based on Kleinert's variational perturbation theory. Year Published: 2007
Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, Minneapolis, Minnesota 55455, USA. kiniu@alumni.cuhk.net
14. Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase. Year Published: 2002
Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.
15. Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction. Year Published: 2005
Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA. major@chem.umn.edu
16. Transition state stabilization and alpha-amino carbon acidity in alanine racemase. Year Published: 2006
Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA. major@chem.umn.edu
17. The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations. Year Published: 2007
Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.
18. An automated integration-free path-integral method based on Kleinert's variational perturbation theory. Year Published: 2007
Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Smith Hall, Minneapolis, Minnesota 55455, USA. kiniu@alumni.cuhk.net
19. Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. Year Published: 2008
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431.
20. Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. Year Published: 2008
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA. gao@chem.umn.edu
21. Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysis. Year Published: 2008
Department of Chemistry and Supercomputing Institute and Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455-0431.
22. Molecular dynamics simulations of biotin carboxylase. Year Published: 2008
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55415, USA. stenil@physto.se
23. Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysis. Year Published: 2008
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.