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

  1. J. Gao, "Perspective on "Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme"." Theoretical Chemistry Accounts, 2000, 103, 328-329 (New Century Issue).
  2. N. Wu, Y. Mo, J. Gao, E. F. Pai, "Electrostatic Stress in Catalysis: Structure and Mechanism of the Enzyme Orotidine Monophosphate Decarboxylase." Proceedings of the National Academy of Sciences, 2000, 97, 2017-2022.
  3. A. Amara, M. J. Field, C. Alhambra, J. Gao, "The Generalized Hybrid Orbital (GHO) Method for Combined QM/MM Calculations: Formulation and Tests of the Analytical Derivatives.” Theoretical Chemistry Accounts, 2000, 104, 336-343.
  4. K. Byun, J. Gao, "A Combined QM/MM Study of the Nucleophilic Addition Reaction of Methanethiolate and N-methylacetamide.”  Journal of Molecular Graphics and Modeling, 2000, 18, 50-55.
  5. Y. Mo, J. Gao, "An Ab Initio Molecular Orbital-Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution.” Journal of Physical Chemistry A,  2000, 104, 3012-3020.
  6. Y. Mo, J. Gao, S. D. Peyerimhoff, "Energy Decomposition Analysis of Intermolecular Interactions using a Block-localized Wavefunction Approach.”  Journal of Chemical Physics, 2000, 112, 5530-5538.
  7. C. Alhambra, J. C. Corchado, M. L. Sanchez, J. Gao, D. G. Truhlar, "Quantum Dynamics of Hydride Transfer in Enzyme Catalysis.”  Journal of the American Chemical Society, 2000, 122, 8197-9203.
  8. C. Alhambra, J. Gao, "Hydrogen Bonding Interactions in the Active Site of a Low Molecular Weight Protein Tyrosine Phosphatase.” Journal of Computational Chemistry, 2000, 21, 1192-1203.
  9. Y. Mo, J. Gao, "Ab Initio QM/MM Simulations with a Molecular Orbital-Valence Bond (MOVB) Method : Application to an SN2 Reaction in Water.” Journal of Computational Chemistry, 2000, 21, 1458-1469..
  10. K. Byun, Y. Mo, J. Gao, "New Insight on the Origin of the Unusual Acidity of Meldrum?s Acid from ab initio and Combined QM/MM Simulation Study.” Journal of the American Chemical Society, 2001, 123, 3974-3979.
  11. Y. Mo, J. Gao, "Simulation of Chemical Reactions in Solution Using Ab Initio Molecular Orbital-Valence Bond Model.” Theoretical Methods in Condensed Phase Chemistry, S. Schwartz, Ed., Klumar Academic Publishers: Dordrecht, 2000, pp. 247-268.
  12. Y. Mo, C. Alhambra, J. Gao, "Recent Development and Applications of Combined QM/MM Methods.”  Acta Chimica Sinica, 2000, 58, 1504-1510.
  13. Y. Mo, J. Gao, "Polarization and Charge-Transfer Effects in Lewis Acid-Base Complexes.” Journal of Physical Chemistry, 2001, 105, 6530-6536.
  14. Garcia-Viloca, M.; Alhambra, C.; Truhlar, D. G.; Gao, J., "Inclusion of Quantum Mechanical Vibrational Energy in Reactive Potentials of Mean Force.”  Journal of Chemical Physics, 2001, 114, 9953-9958.
  15. Alhambra, C.; Sanchez, M. L.; Corchado, J.; Gao, J.; Truhlar, D. G., "Quantum Mechanical Tunneling in Methylamine Dehydrogenase.”  Chemical Physics Letters, 2001, 347, 512-518.
  16. Alhambra, C.; Corchado, J.; Sanchez, M. L.; Garcia-Viloca, M.; Gao, J.; Truhlar, D. G., "Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase.”  Journal of Physical Chemistry B, 2001, 105, 11326-11340.
  17. R. Rajamani, J. Gao, "Combined QM/MM Study of the Opsin Shift in Bacteriorhodopsin.”  Journal of Computational Chemistry, Special Issue on Computational Biology, 2002, 23, 96-105.
  18. D. G. Truhlar, J. Gao, C. Alhambra, M. Garcia-Viloca, J. Corchado, M. L. Sáhez, J. Villàspan>, "The Incorporation of Quantum Effects in Enzyme Kinetics Modeling.”  Accounts of Chemical Research, 2002, ASAP.
  19. G. Subramanian,Y. Mo, J. Gao, D. M. Ferguson, "The Nature of Cation-p Interactions in Opioid Receptor-Ligand Binding.”  Journal of the American Chemical Society, 2002, in press.
  20. J. Gao, D. G. Truhlar, "Quantum Mechanical Methods for Enzyme Kinetics.”  Annual Review in Physical Chemistry, 2002, 53, 467-505.
  21. Garcia-Viloca, M.; Alhambra, C.; Truhlar, D. G.; Gao, J. "Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase." Journal of the American Chemical Society, 2002, 124, 7268-7269.

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Revised: November 01, 2006.