- About
- Selected Publications
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L. I. Smith Professor of Chemistry, University of Minnesota
Ph.D., Purdue University (West Lafayette, Indiana)
Post Doc, Harvard (Cambridge, Massachusetts)
Research Interests
- Simulation and modeling of materials, fluids, and biomacromolecules
- Protein dynamics, enzyme catalysis, and biophysical systems biology
- Enzymatic reactions in solution and macromolecular interactions in cells
- Development of QM/MM methods for processes involving changes in electronic structure
- Development of a full quantal force field, based on the explicit polarization (X-Pol) theory
- Mazack, M.J.M., Cembran, A., Gao, J. “Internal Dynamics of an Analytically Coarse-Grained Protein”, J. Chem. Theory Comput., 6 (2010) 3601-3612
- Gao, J., Cembran, A., Mo, Y. “Generalized X-Pol Theory and Charge Delocalization States”, J. Chem. Theory Comput., 6 (2010) 2402-2410
- Cembran, A., Song, L., Mo, Y., Gao, J. “Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces”, J. Chem. Theory Comput., 5 (2009) 2702-2716
- Xie, W., Orozco, M., Truhlar, D.G., Gao, J. “X-Pol Potential: An Electronic Structure Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water”, J. Chem. Theory Comput., 5 (2009, 459-467
- Major, D.T., Heroux, A., Orville, A.M., Valley, M.P., Fitzpatrick, P.F., Gao, J. “Differential Quantum Tunneling Contributions in Nitroalkane Oxidase Catalyzed and the Uncatalyzed Proton Transfer Reaction”, Proc. Natl. Acad. Sci. 10, (2009) 20736-20739
- Wong, K.Y., Gao, J. “The Reaction Mechanism of Paraoxon Hydrolysis by Phosphotriesterase from Combined QM/MM Simulation”, Biochemistry 46(2007) 13352-13369
- Gao, J.; Ma, S.; Major, D.T.; Nam, K.; Pu, J.; Truhlar, D.G. “Mechanisms and free energies of enzymatic reactions”, Chem. Rev. 106 (2006) 3188-3209
- Pu, J.; Gao, J.; Truhlar, D.G. “Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions”, Chem. Rev. 106(2006) 3140-3169
- Xie, W.,Gao, J. “Design of a Next Generation Force Field: The X-POL Potential”, J. Chem. Theory Comput., 3 (2007) 1890-1900
Last update: 10 August 2016
