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

  1. J. J. Pavelites, J. Gao, P. A. Bash, A. D. MacKerell, Jr., "A Molecular Mechanics Force Field for Simulations of NAD+, NADH, and Phosphate." Journal of Computational Chemistry, 1997, 18, 221-239.
  2. J. Gao, "Energy Components of Aqueous Solution: Insight from Hybrid QM/MM Simulations using a Polarizable Solvent Potential." Journal of Computational Chemistry, 1997, 18, 1062-1071.
  3. J. Gao, "Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations." Journal of Physical Chemistry B, 1997, 101, 657-663.
  4. J. Gao, C. Alhambra, "Solvent Effects on the Bond Length Alternation and Absorption Energy of Conjugated Compounds." Journal of the American Chemical Society, 1997, 119, 2962-2963.
  5. J. Gao, M. Freindorf, "Hybrid ab Initio QM/MM simulation of N-Methylacetamide in Aqueous Solution." Journal of Physical Chemistry A, 1997, 101, 3182-3188.
  6. J. Gao, C. Alhambra, "A Hybrid Semiempirical QM and Lattice-Sum Method for Electrostatic Interactions in Fluid Simulations." Journal of Chemical Physics, 1997, 107, 1212-1217.
  7. J. Gao, K. Byun, "Solvent Effects on the n * Transition of Pyrimidine in Aqueous Solution." Theoretical Chemistry Accounts, 1997, 96, 151-156.
  8. J. Gao, "Theoretical Organic Chemistry." Annual Review B, Royal Chemical Society, 1997, 93, 3-26.
  9. C. Alhambra, L. Wu, Z.-Y. Zhang, J. Gao, "Walden-Inversion Enforced Transition State Stabilization in a Protein Tyrosine Phosphatase." Journal of the American Chemical Society, 1998,120, 3858-3866.
  10. D. Gao, Y-K. Pan, K. Byun, J. Gao, "Theoretical Evidence for a Concerted Mechanism of the Oxirane Cleavage and A-Ring Formation in Oxidosqualene Cyclization." Journal of the American Chemical Society, 1998, 120, 4045-4046.
  11. J. Gao, "Simulation of Liquid Water using a Molecular Orbital-Derived Empirical Potential." Journal of Chemical Physics, 1998, 109, 2346-2354.
  12. A. D. MacKerell, Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, M. Karplus, "All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins." Journal of Physical Chemistry B, 1998, 102, 3586-3616.
  13. C. Alhambra, K. Byun, J. Gao, "The Geometry of Water in Liquid Water from Hybrid Ab Initio-Monte Carlo and Density Functional-Molecular Dynamics Simulations." In Combined Quantum Mechanical and Molecular Mechanical Methods, J. Gao and M. A. Thompson, Eds., ACS Symposium Series 712, American Chemical Society: Washington, D.C., 1998, pp. 35-49.
  14. J. Gao, M. A. Thompson, Editors Combined Quantum Mechanical and Molecular Mechanical Methods, ACS Symposium Series 712, American Chemical Society: Washington, D.C., 1998.
  15. J. Gao, P. Amara, C. Alhambra, M. J. Field, "A Generalized Hybrid Orbital (GHO) Approach for the Treatment of Link-Atoms using Combined QM/MM Potentials." Journal of Physical Chemistry A, 1998, 102, 4714-4721.
  16. L. Shao, H.-A. Yu, J. Gao, "XSOL, a Combined Extended Integral Equation (XRISM) and Quantum Mechanical Solvation Model: Free Energies of Hydration and Applications to Solvent Effects on Organic Equilibria." Journal of Physical Chemistry A, 1998, 102,10366-10373.
  17. J. P. Richard, G. Williams, J. Gao, "Experimental and Computational Determination of the Effect of the Cyano Group on Carbon Acidity in Water." Journal of the American Chemical Society, 1999, 121, 715-726.
  18. C. Alhambra, J. Gao, J. C. Corchado, J. Villa, D. G. Truhlar, "Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction." Journal of the American Chemical Society, 1999, 121, 2553-2558.
  19. Y. Mo, Y. Zhang, J. Gao, "A Simple Electrostatic Model for Trisilylamine: Theoretical Examinations of the n?s* Negative Hyperconjugation, pp?pd Bonding, and Stereoelectronic Interaction." Journal of the American Chemical Society, 1999, 121, 5737-5742.

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Revised: November 01, 2006.