| 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 | 318 | 2016 |
| Computational alanine scanning with interaction entropy for protein–ligand binding free energies X Liu, L Peng, Y Zhou, Y Zhang, JZH Zhang Journal of chemical theory and computation 14 (3), 1772-1780, 2018 | 81 | 2018 |
| Accurate and efficient calculation of protein–protein binding free energy-interaction entropy with residue type-specific dielectric constants X Liu, L Peng, JZH Zhang Journal of chemical information and modeling 59 (1), 272-281, 2018 | 41 | 2018 |
| Understanding the selectivity of inhibitors toward PI4KIIIα and PI4KIIIβ based molecular modeling S Tian, J Zeng, X Liu, J Chen, JZH Zhang, T Zhu Physical chemistry chemical physics 21 (39), 22103-22112, 2019 | 24 | 2019 |
| Computational analysis of hot spots and binding mechanism in the PD-1/PD-L1 interaction D Huang, W Wen, X Liu, Y Li, JZH Zhang RSC advances 9 (26), 14944-14956, 2019 | 23 | 2019 |
| Residue-specific free energy analysis in ligand bindings to JAK2 Y Zhou, X Liu, Y Zhang, L Peng, JZH Zhang Molecular Physics 116 (19-20), 2633-2641, 2018 | 17 | 2018 |
| Antitumor activity of TY-011 against gastric cancer by inhibiting Aurora A, Aurora B and VEGFR2 kinases W Liu, Y Lu, X Chai, X Liu, T Zhu, X Wu, Y Fang, X Liu, X Zhang Journal of Experimental & Clinical Cancer Research 35, 1-15, 2016 | 17 | 2016 |
| PBSA_E: A PBSA-Based Free Energy Estimator for Protein–Ligand Binding Affinity X Liu, J Liu, T Zhu, L Zhang, X He, JZH Zhang Journal of Chemical Information and Modeling 56 (5), 854-861, 2016 | 15 | 2016 |
| Discovery of Bisindole as a Novel Scaffold for Protein Tyrosine Phosphatase 1B Inhibitors C Jing, Z Li, K Jia, C Chen, X Liu, B Wang, W Hu, J Li, T Zhu, S Dong Archiv der Pharmazie 350 (1), e1600173, 2017 | 5 | 2017 |
| Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar [6] arene Host–Guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and … X Liu, L Zheng, C Qin, Y Cong, JZH Zhang, Z Sun Molecules 28 (6), 2767, 2023 | 4 | 2023 |
| Screening Power of End-Point Free-Energy Calculations in Cucurbituril Host–Guest Systems X Liu, L Zheng, C Qin, Y Li, JZH Zhang, Z Sun Journal of Chemical Information and Modeling 63 (21), 6938-6946, 2023 | | 2023 |
| Accurate modelling of pyrrolidinium ionic liquids with charge and vdW scaling Z Sun, X Liu, L Zheng, T Cheng, P Kalhor, Z Huai, Q He, Y Li Journal of Molecular Liquids 386, 122541, 2023 | | 2023 |
| Molecular mechanism of ligand bindings to Zika virus at SAM site X Liu, Y Zhao, JZH Zhang Chemical Physics Letters 735, 136771, 2019 | | 2019 |
| Calculation of PARP1-ligand binding free energy using alanine scanning and interaction entropy method Y Zhang, X Liu, Y Zhou, J ZH SCIENTIA SINICA Chimica 48 (2), 204-209, 2018 | | 2018 |
John Z.H. ZhangECNU and NYU at ShanghaiVerified email at nyu.edu
