| Nelfinavir was predicted to be a potential inhibitor of 2019-nCov main protease by an integrative approach combining homology modelling, molecular docking and binding free … Z Xu, C Peng, Y Shi, Z Zhu, K Mu, X Wang, W Zhu BioRxiv, 2020 | 324 | 2020 |
| D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19 Y Shi, X Zhang, K Mu, C Peng, Z Zhu, X Wang, Y Yang, Z Xu, W Zhu Acta Pharmaceutica Sinica B, 2020 | 77 | 2020 |
| Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations A Abula, Z Xu, Z Zhu, C Peng, Z Chen, W Zhu, HA Aisa Journal of Chemical Information and Modeling, 2020 | 69 | 2020 |
| Xishacorenes A–C, Diterpenes with Bicyclo[3.3.1]nonane Nucleus from the Xisha Soft Coral Sinularia polydactyla F Ye, ZD Zhu, JS Chen, J Li, YC Gu, WL Zhu, XW Li, YW Guo Organic letters 19 (16), 4183-4186, 2017 | 66 | 2017 |
| Sarinfacetamides A and B, Nitrogenous Diterpenoids with Tricyclo[6.3.1.01,5]dodecane Scaffold from the South China Sea Soft Coral Sarcophyton infundibuliforme F Ye, J Li, Y Wu, ZD Zhu, E Mollo, M Gavagnin, YC Gu, WL Zhu, XW Li, ... Organic letters 20 (9), 2637-2640, 2018 | 60 | 2018 |
| Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2 C Peng, Z Zhu, Y Shi, X Wang, K Mu, Y Yang, X Zhang, Z Xu, W Zhu The Journal of Physical Chemistry Letters 11, 10482-10488, 2020 | 44 | 2020 |
| Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic σ-hole Z Zhu, G Wang, Z Xu, Z Chen, J Wang, J Shi, W Zhu Physical Chemistry Chemical Physics 21 (27), 15106-15119, 2019 | 40 | 2019 |
| Interaction Nature and Computational Methods for Halogen Bonding: A Perspective Z Zhu, Z Xu, W Zhu Journal of Chemical Information and Modeling, 2020 | 39 | 2020 |
| Exploring the Binding Mechanism and Accessible Angle of SARS-CoV-2 Spike and ACE2 by Molecular Dynamics Simulation and Free Energy Calculation C Peng, Z Zhu, Y Shi, X Wang, K Mu, Y Yang, X Zhang, Z Xu, W Zhu Preprint. https://doi. org/10.26434/chemrxiv 11877492, v1, 2020 | 35 | 2020 |
| Further new diterpenoids as PTP1B inhibitors from the Xisha soft coral Sinularia polydactyla F Ye, ZD Zhu, YC Gu, J Li, WL Zhu, YW Guo Marine drugs 16 (4), 103, 2018 | 30 | 2018 |
| Ligand-based approach for predicting drug targets and for virtual screening against COVID-19 Y Yang, Z Zhu, X Wang, X Zhang, K Mu, Y Shi, C Peng, Z Xu, W Zhu Briefings in Bioinformatics, 2021 | 29 | 2021 |
| Coxsackievirus A10 atomic structure facilitating the discovery of a broad-spectrum inhibitor against human enteroviruses J Chen, X Ye, XY Zhang, Z Zhu, X Zhang, Z Xu, Z Ding, G Zou, Q Liu, ... Cell discovery 5 (1), 1-15, 2019 | 29 | 2019 |
| Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison L Lu, Y Lu, Z Zhu, H Liu Journal of Molecular Modeling 26 (1), 16, 2020 | 23 | 2020 |
| Uni-dock: Gpu-accelerated docking enables ultralarge virtual screening Y Yu, C Cai, J Wang, Z Bo, Z Zhu, H Zheng Journal of Chemical Theory and Computation 19 (11), 3336-3345, 2023 | 20 | 2023 |
| 2Ch–2N square and hexagon interactions: a combined crystallographic data analysis and computational study Y Lu, W Li, W Yang, Z Zhu, Z Xu, H Liu Physical Chemistry Chemical Physics 21 (38), 21568-21576, 2019 | 18 | 2019 |
| Alopecines A–E, five chloro-containing matrine-type alkaloids with immunosuppressive activities from the seeds of Sophora alopecuroides XF Wang, Z Zhu, TT Hao, QQ Fang, K Jiang, SJ Qu, JP Zuo, W Zhu, SJ He, ... Bioorganic Chemistry, 103812, 2020 | 17 | 2020 |
| Flueggenoids A–E, new dinorditerpenoids from Flueggea virosa XF Wang, FF Liu, Z Zhu, QQ Fang, SJ Qu, W Zhu, L Yang, JP Zuo, CH Tan Fitoterapia 133, 96-101, 2019 | 17 | 2019 |
| Theoretical exploration of halogen bonding interactions in the complexes of novel nitroxide radical probes and comparison with hydrogen bonds C Zhao, Y Lu, Z Zhu, H Liu The Journal of Physical Chemistry A 122 (22), 5058-5068, 2018 | 15 | 2018 |
| Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids K Mu, Z Zhu, A Abula, C Peng, W Zhu, Z Xu Journal of Medicinal Chemistry, 2022 | 13 | 2022 |
| Description of noncovalent interactions involving π‐system with high precision: An assessment of RPA, MP2, and DFT‐D methods H Su, H Wang, H Wang, Y Lu, Z Zhu Journal of computational chemistry 40 (17), 1643-1651, 2019 | 13 | 2019 |
Zhijian Xu (徐志建)Professor, Shanghai Institute of Materia Medica, Chinese Academy of SciencesEmail verificata su simm.ac.cn
