| 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 | 198 | 2021 |
| TPCA-1 is a direct dual inhibitor of STAT3 and NF-κB and regresses mutant EGFR-associated human non–small cell lung cancers J Nan, Y Du, X Chen, Q Bai, Y Wang, X Zhang, N Zhu, J Zhang, J Hou, ... Molecular cancer therapeutics 13 (3), 617-629, 2014 | 103 | 2014 |
| Application advances of deep learning methods for de novo drug design and molecular dynamics simulation Q Bai, S Liu, Y Tian, T Xu, AJ Banegas‐Luna, H Pérez‐Sánchez, J Huang, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (3), e1581, 2022 | 91 | 2022 |
| Higher-ordered actin structures remodeled by Arabidopsis ACTIN-DEPOLYMERIZING FACTOR5 are important for pollen germination and pollen tube growth J Zhu, Q Nan, T Qin, D Qian, T Mao, S Yuan, X Wu, Y Niu, Q Bai, L An, ... Molecular Plant 10 (8), 1065-1081, 2017 | 57 | 2017 |
| An intrinsically disordered motif mediates diverse actions of monomeric C-reactive protein HY Li, J Wang, F Meng, ZK Jia, Y Su, QF Bai, LL Lv, FR Ma, LA Potempa, ... Journal of Biological Chemistry 291 (16), 8795-8804, 2016 | 57 | 2016 |
| Ligand induced change of β 2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular … Q Bai, H Pérez-Sánchez, Y Zhang, Y Shao, D Shi, H Liu, X Yao Physical Chemistry Chemical Physics 16 (30), 15874-15885, 2014 | 42 | 2014 |
| Computational insight into the small molecule intervening PD-L1 dimerization and the potential structure-activity relationship D Shi, X An, Q Bai, Z Bing, S Zhou, H Liu, X Yao Frontiers in Chemistry 7, 764, 2019 | 40 | 2019 |
| Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular … D Shi, Q Bai, S Zhou, X Liu, H Liu, X Yao Proteins: Structure, Function, and Bioinformatics 86 (1), 43-56, 2018 | 40 | 2018 |
| Rational design and efficacy of a multi-epitope recombinant protein vaccine against foot-and-mouth disease virus serotype A in pigs Y Cao, D Li, Y Fu, Q Bai, Y Chen, X Bai, Z Jing, P Sun, H Bao, P Li, ... Antiviral research 140, 133-141, 2017 | 40 | 2017 |
| Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free … Q Bai, Y Shen, N Jin, H Liu, X Yao Biochimica et Biophysica Acta (BBA)-General Subjects 1840 (7), 2128-2138, 2014 | 34 | 2014 |
| The pH stability of foot-and-mouth disease virus H Yuan, P Li, X Ma, Z Lu, P Sun, X Bai, J Zhang, H Bao, Y Cao, D Li, Y Fu, ... Virology journal 14, 1-10, 2017 | 32 | 2017 |
| Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations Q Bai, D Shi, Y Zhang, H Liu, X Yao Molecular BioSystems 10 (7), 1958-1967, 2014 | 30 | 2014 |
| Influence of chirality of crizotinib on its MTH1 protein inhibitory activity: insight from molecular dynamics simulations and binding free energy calculations Y Niu, D Pan, D Shi, Q Bai, H Liu, X Yao PloS one 10 (12), e0145219, 2015 | 29 | 2015 |
| Investigation of allosteric modulation mechanism of metabotropic glutamate receptor 1 by molecular dynamics simulations, free energy and weak interaction analysis Q Bai, X Yao Scientific reports 6 (1), 21763, 2016 | 28 | 2016 |
| Computational study on the interaction between CCR5 and HIV-1 entry inhibitor maraviroc: insight from accelerated molecular dynamics simulation and free energy calculation Q Bai, Y Zhang, X Li, W Chen, H Liu, X Yao Physical Chemistry Chemical Physics 16 (44), 24332-24338, 2014 | 28 | 2014 |
| An adaptive graph learning method for automated molecular interactions and properties predictions Y Li, CY Hsieh, R Lu, X Gong, X Wang, P Li, S Liu, Y Tian, D Jiang, J Yan, ... nature machine intelligence 4 (7), 645-651, 2022 | 27 | 2022 |
| Influence of EGCG on α‐synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation X Liu, S Zhou, D Shi, Q Bai, H Liu, X Yao Chemical Biology & Drug Design 91 (1), 162-171, 2018 | 25 | 2018 |
| WADDAICA: A webserver for aiding protein drug design by artificial intelligence and classical algorithm Q Bai, J Ma, S Liu, T Xu, AJ Banegas-Luna, H Pérez-Sánchez, Y Tian, ... Computational and Structural Biotechnology Journal 19, 3573-3579, 2021 | 24 | 2021 |
| Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding … D Pan, Y Niu, W Xue, Q Bai, H Liu, X Yao Chemometrics and Intelligent Laboratory Systems 154, 185-193, 2016 | 21 | 2016 |
| Engineering responses to amino acid substitutions in the VP0-and VP3-coding regions of PanAsia-1 strains of foot-and-mouth disease virus serotype O XW Bai, HF Bao, PH Li, XQ Ma, P Sun, QF Bai, M Zhang, H Yuan, ... Journal of virology 93 (7), 10.1128/jvi. 02278-18, 2019 | 20 | 2019 |
