| End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design E Wang, H Sun, J Wang, Z Wang, H Liu, JZH Zhang, T Hou Chemical reviews 119 (16), 9478-9508, 2019 | 1423 | 2019 |
| Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy DW Zhang, JZH Zhang The Journal of chemical physics 119 (7), 3599-3605, 2003 | 623 | 2003 |
| Theory and Application of Quantum Molecular Dynamics J Zhang | 584 | 1998 |
| Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H2+OH reaction DH Zhang, JZH Zhang The Journal of chemical physics 101 (2), 1146-1156, 1994 | 533 | 1994 |
| Quantum reactive scattering via the S‐matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+H JZH Zhang, WH Miller The Journal of chemical physics 91 (3), 1528-1547, 1989 | 414 | 1989 |
| Interaction entropy: A new paradigm for highly efficient and reliable computation of protein–ligand binding free energy L Duan, X Liu, JZH Zhang Journal of the American Chemical Society 138 (17), 5722-5728, 2016 | 346 | 2016 |
| Quantum reactive scattering with a deep well: Time‐dependent calculation for H+O2 reaction and bound state characterization for HO2 DH Zhang, JZH Zhang The Journal of chemical physics 101 (5), 3671-3678, 1994 | 309 | 1994 |
| Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches H Sun, L Duan, F Chen, H Liu, Z Wang, P Pan, F Zhu, JZH Zhang, T Hou Physical Chemistry Chemical Physics 20 (21), 14450-14460, 2018 | 297 | 2018 |
| Dynamics of molecules and chemical reactions R Wyatt, J Zhang CRC Press, 1996 | 245 | 1996 |
| Quantum scattering via the S‐matrix version of the Kohn variational principle JZH Zhang, SI Chu, WH Miller The Journal of chemical physics 88 (10), 6233-6239, 1988 | 230 | 1988 |
| Discovery of small-molecule HIV-1 fusion and integrase inhibitors oleuropein and hydroxytyrosol: Part I. Integrase inhibition S Lee-Huang, PL Huang, D Zhang, JW Lee, J Bao, Y Sun, YT Chang, ... Biochemical and biophysical research communications 354 (4), 872-878, 2007 | 214 | 2007 |
| Computational protein design with deep learning neural networks J Wang, H Cao, JZH Zhang, Y Qi Scientific reports 8 (1), 1-9, 2018 | 211 | 2018 |
| DeepDDG: predicting the stability change of protein point mutations using neural networks H Cao, J Wang, L He, Y Qi, JZ Zhang Journal of chemical information and modeling 59 (4), 1508-1514, 2019 | 207 | 2019 |
| Accurate quantum calculation for the benchmark reaction H2+ OH→ H2O+ H in five‐dimensional space: Reaction probabilities for J= 0 DH Zhang, JZH Zhang The Journal of chemical physics 99 (7), 5615-5618, 1993 | 207 | 1993 |
| Fragment quantum mechanical calculation of proteins and its applications X He, T Zhu, X Wang, J Liu, JZH Zhang Accounts of chemical research 47 (9), 2748-2757, 2014 | 200 | 2014 |
| Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation J Zeng, L Cao, M Xu, T Zhu, JZH Zhang Nature communications 11 (1), 5713, 2020 | 199 | 2020 |
| Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxin C Ji, Y Mei, JZH Zhang Biophysical journal 95 (3), 1080-1088, 2008 | 183 | 2008 |
| Accurate quantum calculations for H2+ OH→ H2O+ H: Reaction probabilities, cross sections, and rate constants DH Zhang, JZH Zhang The Journal of chemical physics 100 (4), 2697-2706, 1994 | 179 | 1994 |
| ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions JZH Zhang, DJ Kouri, K Haug, DW Schwenke, Y Shima, DG Truhlar The Journal of chemical physics 88 (4), 2492-2512, 1988 | 175 | 1988 |
| Exact full‐dimensional bound state calculations for (HF)2, (DF)2, and HFDF DH Zhang, Q Wu, JZH Zhang, M Von Dirke, Z Bačić The Journal of chemical physics 102 (6), 2315-2325, 1995 | 165 | 1995 |
