| Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer VH Man, X He, P Derreumaux, B Ji, XQ Xie, PH Nguyen, J Wang Journal of chemical theory and computation 15 (2), 1440-1452, 2019 | 117 | 2019 |
| Fast, accurate, and reliable protocols for routine calculations of protein–ligand binding affinities in drug design projects using AMBER GPU-TI with ff14SB/GAFF X He, S Liu, TS Lee, B Ji, VH Man, DM York, J Wang ACS omega 5 (9), 4611-4619, 2020 | 116 | 2020 |
| Prediction of the binding affinities and selectivity for CB1 and CB2 ligands using homology modeling, molecular docking, molecular dynamics simulations, and MM-PBSA binding … B Ji, S Liu, X He, VH Man, XQ Xie, J Wang ACS Chemical Neuroscience 11 (8), 1139-1158, 2020 | 48 | 2020 |
| Aicardi-Goutières syndrome-associated mutation at ADAR1 gene locus activates innate immune response in mouse brain X Guo, CA Wiley, RA Steinman, Y Sheng, B Ji, J Wang, L Zhang, T Wang, ... Journal of neuroinflammation 18, 1-16, 2021 | 38 | 2021 |
| Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3 X He, VH Man, B Ji, XQ Xie, J Wang Journal of computer-aided molecular design 33, 105-117, 2019 | 33 | 2019 |
| Prediction of drug–drug interactions between opioids and overdosed benzodiazepines using physiologically based pharmacokinetic (PBPK) modeling and simulation B Ji, S Liu, Y Xue, X He, VH Man, XQ Xie, J Wang Drugs in R&D 19, 297-305, 2019 | 26 | 2019 |
| Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction B Ji, X He, J Zhai, Y Zhang, VH Man, J Wang Briefings in Bioinformatics 22 (5), bbab054, 2021 | 24 | 2021 |
| In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor Y Zhang, X He, J Zhai, B Ji, VH Man, J Wang Briefings in bioinformatics 22 (6), bbab188, 2021 | 23 | 2021 |
| Molecular Mechanism and Kinetics of Amyloid-β42 Aggregate Formation: A Simulation Study VH Man, X He, B Ji, S Liu, XQ Xie, J Wang ACS chemical neuroscience 10 (11), 4643-4658, 2019 | 21 | 2019 |
| How well does the extended linear interaction energy method perform in accurate binding free energy calculations? D Hao, X He, B Ji, S Zhang, J Wang Journal of Chemical Information and Modeling 60 (12), 6624-6633, 2020 | 13 | 2020 |
| Comparison and summary of in silico prediction tools for CYP450-mediated drug metabolism J Zhai, VH Man, B Ji, L Cai, J Wang Drug Discovery Today, 103728, 2023 | 12 | 2023 |
| Phosphorylation at Ser289 enhances the oligomerization of tau repeat R2 VH Man, X He, F Han, L Cai, L Wang, T Niu, J Zhai, B Ji, J Gao, J Wang Journal of Chemical Information and Modeling 63 (4), 1351-1361, 2023 | 12 | 2023 |
| Entecavir as a P2X7R antagonist ameliorates platelet activation and thrombus formation Y Ming, G Xin, B Ji, C Ji, Z Wei, B Zhang, J Zhang, K Yu, X Zhang, S Li, ... Journal of Pharmacological Sciences 144 (1), 43-51, 2020 | 12 | 2020 |
| A multiple-step in silico screening protocol to identify allosteric inhibitors of Spike–hACE2 binding J Zhai, X He, VH Man, Y Sun, B Ji, L Cai, J Wang Physical Chemistry Chemical Physics 24 (7), 4305-4316, 2022 | 10 | 2022 |
| Introducing virtual oligomerization inhibition to identify potent inhibitors of Aβ oligomerization VH Man, X He, B Ji, S Liu, XQ Xie, J Wang Journal of Chemical Theory and Computation 16 (6), 3920-3935, 2020 | 10 | 2020 |
| New application of in silico methods in identifying mechanisms of action and key components of anti-cancer herbal formulation YIV-906 (PHY906) S Liu, X He, VH Man, B Ji, J Liu, J Wang Physical Chemistry Chemical Physics 21 (42), 23501-23513, 2019 | 9 | 2019 |
| Drug–Drug Interaction Between Oxycodone and Diazepam by a Combined in Silico Pharmacokinetic and Pharmacodynamic Modeling Approach B Ji, Y Xue, Y Xu, S Liu, AH Gough, XQ Xie, J Wang ACS chemical neuroscience 12 (10), 1777-1790, 2021 | 7 | 2021 |
| Discovery of Potent and Selective CB2 Agonists Utilizing a Function-Based Computational Screening Protocol H Ge, B Ji, J Fang, J Wang, J Li, J Wang ACS Chemical Neuroscience 14 (21), 3941-3958, 2023 | 4 | 2023 |
| Physiologically-based pharmacokinetics modeling for hydroxychloroquine as a treatment for malaria and optimized dosing regimens for different populations J Zhai, B Ji, L Cai, S Liu, Y Sun, J Wang Journal of Personalized Medicine 12 (5), 796, 2022 | 4 | 2022 |
| In silico binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function J Zhai, X He, Y Sun, Z Wan, B Ji, S Liu, S Li, J Wang Physical Chemistry Chemical Physics 24 (30), 18291-18305, 2022 | 4 | 2022 |
