| Comment on “Generalized gradient approximation made simple” Y Zhang, W Yang Physical Review Letters 80, 890, 1998 | 3024 | 1998 |
| A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons Y Zhang, W Yang The Journal of chemical physics 109 (7), 2604-2608, 1998 | 661 | 1998 |
| A pseudobond approach to combining quantum mechanical and molecular mechanical methods Y Zhang, TS Lee, W Yang The Journal of chemical physics 110 (1), 46-54, 1999 | 595 | 1999 |
| Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface Y Zhang, H Liu, W Yang The Journal of Chemical Physics 112 (8), 3483-3492, 2000 | 532 | 2000 |
| Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory W Yang, Y Zhang, PW Ayers Physical review letters 84 (22), 5172, 2000 | 511 | 2000 |
| Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional Y Zhang, W Pan, W Yang The Journal of chemical physics 107 (19), 7921-7925, 1997 | 357 | 1997 |
| Role of the catalytic triad and oxyanion hole in acetylcholinesterase catalysis: an ab initio QM/MM study Y Zhang, J Kua, JA McCammon Journal of the American Chemical Society 124 (35), 10572-10577, 2002 | 334 | 2002 |
| Improving scoring‐docking‐screening powers of protein–ligand scoring functions using random forest C Wang, Y Zhang Journal of Computational Chemistry 38 (3), 169-177, 2017 | 238 | 2017 |
| Reaction mechanism of monoethanolamine with CO2 in aqueous solution from molecular modeling HB Xie, Y Zhou, Y Zhang, JK Johnson The Journal of Physical Chemistry A 114 (43), 11844-11852, 2010 | 210 | 2010 |
| Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods Y Zhang The Journal of chemical physics 122 (2), 024114, 2005 | 180 | 2005 |
| Pseudobond ab initio QM/MM approach and its applications to enzyme reactions Y Zhang Theoretical Chemistry Accounts 116 (1-3), 43-50, 2006 | 176 | 2006 |
| How does the cAMP-dependent protein kinase catalyze the phosphorylation reaction: an ab initio QM/MM study Y Cheng, Y Zhang, JA McCammon Journal of the American Chemical Society 127 (5), 1553-1562, 2005 | 171 | 2005 |
| Catalytic mechanism and product specificity of the histone lysine methyltransferase SET7/9: An ab initio QM/MM-FE study with multiple initial structures P Hu, Y Zhang Journal of the American Chemical Society 128 (4), 1272-1278, 2006 | 170 | 2006 |
| Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy” Y Zhang, W Yang Theoretical Chemistry Accounts, 346-348, 2000 | 161 | 2000 |
| EGCG binds intrinsically disordered N-terminal domain of p53 and disrupts p53-MDM2 interaction J Zhao, A Blayney, X Liu, L Gandy, W Jin, L Yan, JH Ha, AJ Canning, ... Nature communications 12 (1), 986, 2021 | 158 | 2021 |
| A proton-shuttle reaction mechanism for histone deacetylase 8 and the catalytic role of metal ions R Wu, S Wang, N Zhou, Z Cao, Y Zhang Journal of the American Chemical Society 132 (27), 9471-9479, 2010 | 151 | 2010 |
| Catalytic Reaction Mechanism of Acetylcholinesterase Determined by Born− Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations Y Zhou, S Wang, Y Zhang The Journal of Physical Chemistry B 114 (26), 8817-8825, 2010 | 148 | 2010 |
| Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies Q Wu, PW Ayers, Y Zhang The Journal of chemical physics 131 (16), 164112, 2009 | 147 | 2009 |
| Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach J Kua, Y Zhang, JA McCammon Journal of the American Chemical Society 124 (28), 8260-8267, 2002 | 143 | 2002 |
| A water-mediated and substrate-assisted catalytic mechanism for Sulfolobus solfataricus DNA polymerase IV L Wang, X Yu, P Hu, S Broyde, Y Zhang Journal of the American Chemical Society 129 (15), 4731-4737, 2007 | 138 | 2007 |
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityVerified email at duke.edu
