| MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm Q Bai, S Tan, T Xu, H Liu, J Huang, X Yao Briefings in bioinformatics 22 (3), bbaa161, 2021 | 188 | 2021 |
| Disclosing the mechanism of spontaneous aggregation and template-induced misfolding of the key hexapeptide (PHF6) of tau protein based on molecular dynamics simulation H Liu, H Zhong, X Liu, S Zhou, S Tan, H Liu, X Yao ACS chemical neuroscience 10 (12), 4810-4823, 2019 | 28 | 2019 |
| Molecular modeling study on the interaction mechanism between the LRRK2 G2019S mutant and type I inhibitors by integrating molecular dynamics simulation, binding free energy … S Tan, Q Zhang, J Wang, P Gao, G Xie, H Liu, X Yao ACS chemical neuroscience 13 (5), 599-612, 2022 | 15 | 2022 |
| Virtual screening and biological activity evaluation of new potent inhibitors targeting LRRK2 kinase domain S Tan, X Gong, H Liu, X Yao ACS Chemical Neuroscience 12 (17), 3214-3224, 2021 | 11 | 2021 |
| Improving drug-target affinity prediction via feature fusion and knowledge distillation R Lu, J Wang, P Li, Y Li, S Tan, Y Pan, H Liu, P Gao, G Xie, X Yao Briefings in Bioinformatics 24 (3), bbad145, 2023 | 7 | 2023 |
| Identification of LRRK2 inhibitors through computational drug repurposing S Tan, R Lu, D Yao, J Wang, P Gao, G Xie, H Liu, X Yao ACS Chemical Neuroscience 14 (3), 481-493, 2023 | 7 | 2023 |
| Probing the molecular mechanism of rifampin resistance caused by the point mutations S456L and D441V on Mycobacterium tuberculosis RNA polymerase through Gaussian accelerated … Q Zhang, S Tan, T Xiao, H Liu, SJA Shah, H Liu Antimicrobial agents and chemotherapy 64 (7), 10.1128/aac. 02476-19, 2020 | 6 | 2020 |
| Conformation transition of intracellular part of glucagon receptor in complex with agonist glucagon by conventional and accelerated molecular dynamics simulations Q Bai, S Tan, H Pérez-Sánchez, H Feng, L Feng, HX Liu, X Yao Frontiers in Chemistry 7, 851, 2019 | 5 | 2019 |
| Binding thermodynamics and dissociation kinetics analysis uncover the key structural motifs of phenoxyphenol derivatives as the direct InhA inhibitors and the hotspot residues … Q Zhang, J Han, Y Zhu, S Tan, H Liu International Journal of Molecular Sciences 23 (17), 10102, 2022 | 4 | 2022 |
| Development, validation, and evaluation of a deep learning model to screen cyclin-dependent kinase 12 inhibitors in cancers T Wen, J Wang, R Lu, S Tan, P Li, X Yao, H Liu, Z Yi, L Li, S Liu, P Gao, ... European Journal of Medicinal Chemistry 250, 115199, 2023 | 1 | 2023 |
| Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation S Tan, J Wang, P Gao, G Xie, Q Zhang, H Liu, X Yao ACS Chemical Neuroscience 14 (18), 3472-3486, 2023 | | 2023 |
