| The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations KY Wong, J Gao Biochemistry 46 (46), 13352-13369, 2007 | 170 | 2007 |
| Experimental and computational analysis of the transition state for ribonuclease A-catalyzed RNA 2′-O-transphosphorylation H Gu, S Zhang, KY Wong, BK Radak, T Dissanayake, DL Kellerman, ... Proceedings of the National Academy of Sciences 110 (32), 13002-13007, 2013 | 86 | 2013 |
| Roadmaps through Free Energy Landscapes Calculated Using the Multidimensional vFEP Approach TS Lee, BK Radak, M Huang, KY Wong, DM York Journal of Chemical Theory and Computation 10 (1), 24-34, 2014 | 73 | 2014 |
| Characterization of the reaction path and transition states for RNA transphosphorylation models from theory and experiment KY Wong, H Gu, S Zhang, JA Piccirilli, ME Harris, DM York Angewandte Chemie International Edition 51 (3), 647-651, 2012 | 67 | 2012 |
| Active participation of the Mg2+ ion in the reaction coordinate of RNA self-cleavage catalyzed by the hammerhead ribozyme KY Wong, TS Lee, DM York Journal of chemical theory and computation 7 (1), 1-3, 2010 | 59 | 2010 |
| Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water J Gao, KY Wong, DT Major Journal of computational chemistry 29 (4), 514-522, 2008 | 54 | 2008 |
| Determination of the structure form of the fourth ligand of zinc in acutolysin A using combined quantum mechanical and molecular mechanical simulation EL Wu, KY Wong, X Zhang, K Han, J Gao The Journal of Physical Chemistry B 113 (8), 2477-2485, 2009 | 42 | 2009 |
| Mechanistic Insights into RNA Transphosphorylation from Kinetic Isotope Effects and Linear Free Energy Relationships of Model Reactions H Chen, TJ Giese, M Huang, KY Wong, ME Harris, DM York Chemistry-A European Journal 20 (44), 14336-14343, 2014 | 40 | 2014 |
| Systematic approach for computing zero-point energy, quantum partition function, and tunneling effect based on Kleinert’s variational perturbation theory KY Wong, J Gao Journal of chemical theory and computation 4 (9), 1409-1422, 2008 | 36 | 2008 |
| Exact Relation between Potential of Mean Force and Free-Energy Profile KY Wong, DM York Journal of chemical theory and computation 8 (11), 3998-4003, 2012 | 35 | 2012 |
| Theoretical Analysis of Kinetic Isotope Effects on Proton Transfer Reactions between Substituted α-Methoxystyrenes and Substituted Acetic Acids KY Wong, JP Richard, J Gao Journal of the American Chemical Society 131 (39), 13963-13971, 2009 | 34 | 2009 |
| Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations KY Wong, J Gao Febs Journal 278 (14), 2579-2595, 2011 | 31 | 2011 |
| An automated integration-free path-integral method based on Kleinert’s variational perturbation theory KY Wong, J Gao The Journal of chemical physics 127 (21), 211103, 2007 | 28 | 2007 |
| Review of Computer Simulations of Isotope Effects on Biochemical Reactions: From the Bigeleisen Equation to Feynman’s Path Integral KY Wong, Y Xu, L Xu Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (11), 1782–1794, 2015 | 25 | 2015 |
| Ab initio path‐integral calculations of kinetic and equilibrium isotope effects on base‐catalyzed RNA transphosphorylation models KY Wong, Y Xu, DM York Journal of computational chemistry 35 (17), 1302-1316, 2014 | 18 | 2014 |
| Review of Feynman’s Path Integral in Quantum Statistics: from the Molecular Schrodinger Equation to Kleinert’s Variational Perturbation Theory KY Wong Communications in Computational Physics 15 (4), 853-894, 2014 | 14 | 2014 |
| Bridging the gap between theory and experiment to derive a detailed understanding of hammerhead ribozyme catalysis. TS Lee, KY Wong, GM Giambasu, DM York Progress in molecular biology and translational science 120, 25-91, 2013 | 13 | 2013 |
| Theoretical investigation of a blue hydroxyquinaldine-based aluminum (III) complex KY Wong, CF Lo, WY Sham, HH Fong, SK So, LM Leung Physics Letters A 321 (3), 194-198, 2004 | 8 | 2004 |
| Electronic state of nitrogen containing polypyridine at the interfaces with model sulfonic acid containing polymer and molecule KY Wong, JAO Smallfield, M Fahlman, AJ Epstein Synthetic metals 137 (1-3), 1031-1032, 2003 | 7 | 2003 |
| Developing a systematic approach for ab initio path-integral simulations KY Wong Molecular Dynamics/Book 1-Theoretical Developments and Applications in …, 2012 | 6 | 2012 |
