| Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes P Xiao, W Yan, L Gou, YN Zhong, L Kong, C Wu, X Wen, Y Yuan, S Cao, ... Cell 184 (4), 943-956. e18, 2021 | 118 | 2021 |
| Silibinin inhibits NSCLC metastasis by targeting the EGFR/LOX pathway X Hou, H Du, X Quan, L Shi, Q Zhang, Y Wu, Y Liu, J Xiao, Y Li, L Lu, X Ai, ... Frontiers in Pharmacology 9, 21, 2018 | 45 | 2018 |
| Uncovering the Resistance Mechanism of Mycobacterium tuberculosis to Rifampicin Due to RNA Polymerase H451D/Y/R Mutations From Computational Perspective Q Zhang, X An, H Liu, S Wang, T Xiao, H Liu Frontiers in Chemistry 7, 819, 2019 | 29 | 2019 |
| A vanillin derivative suppresses the growth of HT29 cells through the Wnt/β-catenin signaling pathway W Ma, X Li, P Song, Q Zhang, Z Wu, J Wang, X Li, R Xu, W Zhao, Y Liu, ... European Journal of Pharmacology 849, 43-49, 2019 | 29 | 2019 |
| IPM712, a vanillin derivative as potential antitumor agents, displays better antitumor activity in colorectal cancers cell lines W Ma, Q Zhang, X Li, Y Ma, Y Liu, S Hu, Z Zhou, R Zhang, K Du, A Syed, ... European Journal of Pharmaceutical Sciences 152, 105464, 2020 | 28 | 2020 |
| The misfolding mechanism of the key fragment R3 of tau protein: a combined molecular dynamics simulation and Markov state model study H Liu, H Zhong, Z Xu, Q Zhang, SJA Shah, H Liu, X Yao Physical Chemistry Chemical Physics 22 (19), 10968-10980, 2020 | 26 | 2020 |
| 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 | 20 | 2022 |
| The prediction of protein–ligand unbinding for modern drug discovery Q Zhang, N Zhao, X Meng, F Yu, X Yao, H Liu Expert opinion on drug discovery 17 (2), 191-205, 2022 | 15 | 2022 |
| Revealing the positive binding cooperativity mechanism between the orthosteric and the allosteric antagonists of CCR2 by metadynamics and Gaussian accelerated molecular … X An, Q Bai, Z Bing, H Liu, Q Zhang, H Liu, X Yao ACS chemical neuroscience 11 (4), 628-637, 2020 | 11 | 2020 |
| 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 | 9 | 2020 |
| Uncovering the Effect of pS202/pT205/pS208 Triple Phosphorylations on the Conformational Features of the Key Fragment G192–T212 of Tau Protein H Liu, Q Li, C Xiong, H Zhong, Q Zhang, H Liu, X Yao ACS Chemical Neuroscience 12 (6), 1039-1048, 2021 | 7 | 2021 |
| 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 | 6 | 2022 |
| Structural and Dynamics Studies of the Spcas9 Variant Provide Insights into the Regulatory Role of the REC1 Domain H Liu, Y Zhou, Y Song, Q Zhang, Y Kan, X Tang, Q Xiao, Q Xiang, H Liu, ... ACS Catalysis 12 (14), 8687-8697, 2022 | 6 | 2022 |
| Deciphering the Effect of Lysine Acetylation on the Misfolding and Aggregation of Human Tau Fragment 171IPAKTPPAPK180 Using Molecular Dynamic … SJA Shah, H Zhong, Q Zhang, H Liu International Journal of Molecular Sciences 23 (5), 2399, 2022 | 5 | 2022 |
| Unraveling the molecular mechanism of prion H2 C-terminus misfolding by metadynamics simulations Z Xu, H Liu, S Wang, Q Zhang, X Yao, S Zhou, H Liu ACS Chemical Neuroscience 11 (5), 772-782, 2020 | 5 | 2020 |
| Identification of Aggregation Mechanism of Acetylated PHF6* and PHF6 Tau Peptides Based on Molecular Dynamics Simulations and Markov State Modeling SJA Shah, Q Zhang, J Guo, H Liu, H Liu, J Villà-Freixa ACS Chemical Neuroscience 14 (21), 3959-3971, 2023 | 4 | 2023 |
| Molecular Dynamics Simulations Study on the Resistant Mechanism of Insects to Imidacloprid due to Y151‐S and R81T Mutations in nAChRs J Tian, Q Zhang, X An, H Liu, Y Liu, H Liu Molecular Informatics 38 (8-9), 1800125, 2019 | 4 | 2019 |
| Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays Q Zhang, J Han, Y Zhu, F Yu, X Hu, HHY Tong, H Liu Journal of Computer-Aided Molecular Design 37 (12), 695-706, 2023 | 3 | 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 | 2 | 2023 |
| The α-Synuclein Monomer May Have Different Misfolding Mechanisms in the Induction of α-Synuclein Fibrils with Different Polymorphs N Zhao, Q Zhang, F Yu, X Yao, H Liu Biomolecules 13 (4), 682, 2023 | 2 | 2023 |