| SARS-CoV-2 Omicron RBD shows weaker binding affinity than the currently dominant Delta variant to human ACE2 L Wu, L Zhou, M Mo, T Liu, C Wu, C Gong, K Lu, L Gong, W Zhu, Z Xu Signal transduction and targeted therapy 7 (1), 8, 2022 | 218 | 2022 |
| Exploring the immune evasion of SARS-CoV-2 variant harboring E484K by molecular dynamics simulations L Wu, C Peng, Y Yang, Y Shi, L Zhou, Z Xu, W Zhu Briefings in bioinformatics 23 (1), bbab383, 2022 | 19 | 2022 |
| D3AI-CoV: a deep learning platform for predicting drug targets and for virtual screening against COVID-19 Y Yang, D Zhou, X Zhang, Y Shi, J Han, L Zhou, L Wu, M Ma, J Li, S Peng, ... Briefings in Bioinformatics 23 (3), bbac147, 2022 | 17 | 2022 |
| Exploring the binding affinity and mechanism between ACE2 and the trimers of Delta and Omicron spike proteins by molecular dynamics simulation and bioassay L Zhou, T Liu, M Mo, Y Shi, L Wu, Y Li, Q Qin, W Zhu, C Wu, L Gong, Z Xu Journal of Chemical Information and Modeling 62 (18), 4512-4522, 2022 | 10 | 2022 |
| Conserved protein targets for developing pan-coronavirus drugs based on sequence and 3D structure similarity analyses M Ma, Y Yang, L Wu, L Zhou, Y Shi, J Han, Z Xu, W Zhu Computers in Biology and Medicine 145, 105455, 2022 | 6 | 2022 |
| Predicting spike protein NTD mutations of SARS-CoV-2 causing immune evasion by molecular dynamics simulations L Zhou, L Wu, C Peng, Y Yang, Y Shi, L Gong, Z Xu, W Zhu Physical Chemistry Chemical Physics 24 (5), 3410-3419, 2022 | 6 | 2022 |
| D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening Y Shi, X Zhang, Y Yang, T Cai, C Peng, L Wu, L Zhou, J Han, M Ma, ... Computers in Biology and Medicine 164, 107283, 2023 | 4 | 2023 |
| Molecular dynamics study on the behavior and binding mechanism of target protein Transgelin-2 with its agonist TSG12 for anti-asthma drug discovery L Wu, G Wang, L Zhou, M Mo, Y Shi, B Li, L Yin, Q Zhao, Y Yang, C Wu, ... Computers in Biology and Medicine 153, 106515, 2023 | 2 | 2023 |
| Preferred microenvironments of halogen bonds and hydrogen bonds revealed using statistics and QM/MM calculation studies L Zhou, J Li, Y Shi, L Wu, W Zhu, Z Xu Physical Chemistry Chemical Physics 25 (26), 17692-17699, 2023 | 2 | 2023 |
| D3Rings: A Fast and Accurate Method for Ring System Identification and Deep Generation of Drug-Like Cyclic Compounds M Ma, X Zhang, L Zhou, Z Han, Y Shi, J Li, L Wu, Z Xu, W Zhu Journal of chemical information and modeling 64 (3), 724-736, 2024 | 1 | 2024 |
| Impact of Halogen Bonds on Protein–Peptide Binding and Protein Structural Stability Revealed by Computational Approaches J Li, L Zhou, Z Han, L Wu, J Zhang, W Zhu, Z Xu Journal of Medicinal Chemistry 67 (6), 4782-4792, 2024 | | 2024 |
| Unexpected effect of halogenation on the water solubility of small organic compounds J Zhang, KV Gulyás, J Li, M Ma, L Zhou, L Wu, R Xiong, M Erdelyi, W Zhu, ... Computers in Biology and Medicine, 108209, 2024 | | 2024 |
| Discovery of zolinium TSG1180 as a novel agonist of transgelin-2 for treating asthma HK Yuan, B Li, L Wu, XL Wang, ZY Lv, Z Liu, Z Xu, J Lu, CT Chen, ... Biomedicine & Pharmacotherapy 167, 115556, 2023 | | 2023 |
Zhijian Xu (徐志建)Professor, Shanghai Institute of Materia Medica, Chinese Academy of SciencesVerified email at simm.ac.cn
