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1983-1990     1991-1993     1994-1996     1997-1999     2000-2002     2003-2005     2006-2008     2009-present

  1. Cembran, A.; Gao, J. .Excited State Intramolecular Proton Transfer in 1-(trifluoroacytylamino)quinone: A CASPT2/CASSCF Computational Study.. Molecular Physics, 2006, 104, 943-955 (special issue in honor of Michael Robb).

  2.  Mo, Y.; Gao, J..Polarization and Charge-Transfer Effects in Aqueous Solution via Ab Initio QM/MM Simulations.. Journal of Physical chemistry B, 2006, 110, 2976-2980.

  3. Major, D. T.; Garcia-Viloca, M.; Gao, J. .Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials..                Journal of Chemical Theory and Computation,  2006, 2, 236-245.

  4. Pang, J.; Pu, J.; Gao, J.; Truhlar, D. G.; Allemann, R. K. .Hydride Transfer Reaction Catalyzed by Hyperthermophilic Dihydrofolate Reductase Is Dominated by Quantum Mechanical Tunneling and Is Promoted by Both Inter- and Intramonomeric Correlated Motions.. Journal of the American Chemical Society  2006,  128,  8015-8023.

  5. Major, D. T.; Nam, K.; Gao, J. .Transition State Stabilization and  a-Amino Carbon Acidity in Alanine Racemase.. Journal of the American Chemical Society  2006,  128,  8114-8115.

  6. Pu, J.; Gao, J.; Truhlar, D. G. .Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.. Chemical Reviews 2006,  106,  3140-3169.

  7. Gao, J.; Ma, S.; Major, D. T.; Nam, K.; Pu, J.; Truhlar, D. G. .Mechanisms and free energies of enzymatic reactions.. Chemical Reviews 2006,  106,  3188-3209.

  8. Brauer, C. S.; Craddock, M. B.; Kilian, J.; Grumstrup, E. M.; Orilall, M. C.; Mo, Y.; Gao, J.; Leopold, K. R. .Amine-Hydrogen Halide Complexes: Experimental Electric Dipole Moments and a Theoretical Decomposition of Dipole Moments and Binding Energies.. Journal of Physical Chemistry A  2006,  110,  10025-10034.

  9. Major, D. T. Gao, J.; "A Combined Quantum Mechanical and Molecular Mechanical Study of the Reaction Mechanism and alpha-Amino Acidity in Alanine Racemase." Journal of the American Chemical Society, 2006, 128, 16345-16357.
  10. Naidoo, Kevin; Brady, John; Field, Martin J.; Gao, Jiali; Hann, Michael; Editors.; "Modelling Molecular Structure and Reactivity in Biological Systems." The Royal Society of Chemistry Publishing: Dorchester, Dorset, UK., 2006, 293 pp.
  11. Mo, Y. Gao, J.; "The Origin of the Internal Rotational Barrier of Ethane." Accounts of Chemical Research, 2007, 40, 113-119.
  12. Nam, Kwangho; Cui, Qiang; Gao, Jiali; York, Darrin M.; "Specific reaction parameterization of the AM1/d Hamiltonian for phosphoryl transfer reactions: H, O, and P atoms." Journal Chemical Theory and Computation 2007, 3, 486-504.
  13. Major, D. T. Gao, J.; "An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes." Journal Chemical Theory and Computation 2007, 3, 949-960.
  14. Cembran, A.; Gao, J.; "Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state." Theoretical Chemistry Accounts, 2007,118, 211-218. DOI 10.1007/s00214-007-0272-z.
  15. Lin, Y.-L.; Gao, J.; "Solvatochromic Shifts of the n ( _* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization." Journal Chemical Theory and Computation 2007, 3, 1484-1493.
  16. Atz, Rockney; Ma, Shuhua; Gao, Jiali; Anderson, Dwight L.; Grimes, Shelley; "Alanine Scanning and Fe-BABE Probing of the ¿29 Prohead RNA-Connector Interactions." Journal Molecular Biology, 2007, 369, 239-248.
  17. Bhattacharyya, S.; Stankovich, M. T.; Truhlar, D. G.; Gao, J.; "Combined QM/MM simulations of one and two-electron reduction potentials of flavin cofactor in water, medium-chain Acyl-CoA dehydrogenase and cholesterol oxidase." Journal Physical Chemistry A, 2007, 111, 5729-5742.
  18. Allemann, Rudolf K.; Young, Neil J.; Ma, Shuhua; Truhlar, Donald G.; Gao, Jiali; "Synthetic Efficiency in Enzyme Mechanisms Involving Carbocations: Aristolochene Synthase." Journal of the American Chemical Society, 2007, 129, 13008-13013.
  19. Gao, J.; Wong, K.-Y.; Major, D. T.; "Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water." Journal Computational Chemistry, 2007, 29, 514-522.
  20. Wong, K. Gao, J.; "The Reaction Mechanism of Paraoxon Hydrolysis by Phosphotriesterase from Combined QM/MM Simulations." Biochemistry, 2007, 46, 13352-13369.
  21. Xie, Wangshen; Pu, Jingzhi; MacKerell, Alexander D., Jr.; Gao, Jiali; "Development of a Polarizable Intermolecular Potential Function (PIPF) for Liquid Amides and Alkanes." Journal of Chemical Theory and Computation, 2007, 3, 1878-1889.
  22. Xie, Wangshen; Gao, Jiali.; "Design of a Next Generation Force Field: The X-POL Potential." Journal of Chemical Theory and Computation, 2007, 3, 1890-1900.
  23. Ma, Shuhua; Devi-Kesavan, Lakshmi S.; Gao, Jiali.; "Molecular Dynamics Simulations of the Catalytic Pathway of a Cysteine Protease: A Combined QM/MM Study of Human Cathepsin K." Journal of the American Chemical Society, 2007, 129, 13633-13645.
  24. Wong, Kin-Yiu; Gao, Jiali.; "An automated integration-free path-integral method based on Kleinert's variational perturbation theory." Journal of Chemical Physics, 2007, 127, 211103/1-211103/4.
  25. Gao, Jiali; Wong, Kin-Yiu; Major, Dan T.; "Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water." Journal of Computational Chemistry, 2007, Volume Date 2008, 29, 514-522.
  26. Gao, Jiali; Major, Dan T.; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu; "Hybrid Quantum and Classical Methods for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes." in Journal of Computational Chemistry, Andreas Kukol Ed., The Humana Press: Totowa, NJ, 2008, pp. 37-62. (Series: Methods in Molecular Biology, #443)
  27. Nam, Kwangho; Gao, Jiali; York, Darrin M.; "Quantum Mechanical/Molecular Mechanical Simulation Study of the Mechanism of Hairpin Ribozyme Catalysis." Journal of the American Chemical Society, 2008, 130, 4680-4691.
  28. Nam, Kwangho; Gao, Jiali; York, Darrin M.; "New QM/MM models for multiscale simulation of phosphoryl transfer reactions in solution." In Multiscale Simulation Methods for Nanomaterials, Eds. R. B. Ross and S. Mohanty, John Wiley & Sons; Hoboken, New Jersey, 2008, pp. 201-218.
  29. Lill, Sten O. Nilsson; Gao, Jiali; Waldrop, Grover L.; "Molecular dynamics simulations of biotin carboxylase." Journal of Physical Chemistry B, 2008, 112, 3149-3156.
  30. Nam, Kwangho; Gao, Jiali; York, Darrin M.; "Electrostatic interactions in the hairpin ribozyme account for the majority of the rate acceleration without chemical participation by nucleobases." RNA, 2008, 14, 1501-1507.
  31. Wong, Kin-Yiu; Gao, Jiali; "Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory." Journal of Chemical Theory and Computation, 2008, 4, 1409-1422.
  32. Xie, Wangshen; Song, Lingchun; Truhlar, Donald G.; Gao, Jiali; "The Variational X-POL Potential and Analytical First Derivative of Energy: Towards a Next Generation Force Field." Journal of Chemical Physics, 2008, 128, 234108.
  33. Song, Lingchun; Gao, Jiali; "On the Construction of Diabatic and Adiabatic Potential Energy Surfaces." Journal of Physical Chemistry A, 2008, 120, 12925-12935. The Sason Shaik Festschrift issue.
  34. Xie, Wangshen; Song, Lingchun; Truhlar, Donald G.; Gao, Jiali; "Incorporation of a QM/MM Buffer Zone in the Variational Double Self-Consistent Field Method." Journal of Physical Chemistry B, 2008, 112, 14124-14131.

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Revised: November 01, 2006.