近期论文
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第一和通讯作者论文（First and Corresponding Author）：
25. Qingxia Yang, Yunxia Wang, Song Zhang, Jing Tang, Fengcheng Li, Jiayi Yin, Yi Li, Jianbo Fu, Bo Li, Yongchao Luo, Weiwei Xue*, Feng Zhu*, Biomarker discovery for immunotherapy of pituitary adenomas: Enhanced robustness and prediction ability by modern computational tools. Int. J. Mol. Sci. 2019, 20(1): doi:10.3390/ijms20010151.
24. Weiwei Xue*, Tingting Fu, Guoxun Zheng, Gao Tu, Yang Zhang, Fengyuan Yang, Lin Tao, Lixia Yao, Feng Zhu*. Recent advances and challenges of the drugs acting on monoamine transporters. Curr. Med. Chem. 2018, [PMID: 30306851].
23. Guoxun Zheng, Fengyuan Yang, Tingting Fu, Gao Tu, Yuzong Chen, Xiaojun Yao, Weiwei Xue*, Feng Zhu*. Computational characterization of the selective inhibition of human norepinephrine and serotonin transporters by escitalopram scaffold. Phys. Chem. Chem. Phys. 2018, 20(46): 29513-29527.
22. Jing Tang, Yang Zhang, Jianbo Fu, Yunxia Wang, Yi Li, Qingxia Yang, Lixia Yao, Weiwei Xue*, Feng Zhu*. Computational advances in the label-free quantification of cancer proteomics data. Curr. Pharm. Des. 2018, [PMID: 30387388].
21. Gao Tu, Tingting Fu, Fengyuan Yang, Lixia Yao, Weiwei Xue*, Feng Zhu*. Prediction of GluN2B-CT1290-1310/DAPK1 interaction by protein-peptide docking and molecular dynamics simulation. Molecules. 2018, 23(11), pii: E3018.
20. Fengyuan Yang, Guoxun Zheng, Tingting Fu, Xiaofeng Li, Gao Tu, Yinghong Li, Xiaojun Yao, Weiwei Xue*, Feng Zhu*. Prediction of the binding mode and resistance profile for a dual-target pyrrolyl diketo acid scaffold against HIV-1 integrase and reverse-transcriptase-associated ribonuclease H. Phys. Chem. Chem. Phys. 2018, 20(37): 23873-23884.
19. Tingting Fu, Guoxun Zheng, Fengyuan Yang, Yuzong Chen, Xiaojun Yao, Xiaofeng Li, Weiwei Xue*, Feng Zhu*. Exploring the binding mechanism of metabotropic glutamate receptor 5 negative allosteric modulators in clinical trials by molecular dynamics simulations. ACS Chem. Neurosci. 2018, 9(6): 1492-1502.
18. Weiwei Xue, Fengyuan Yang, Panpan Wang, Guoxun Zheng, Yuzong Chen, Xiaojun Yao, Feng Zhu*. What contributes to serotonin-norepinephrine reuptake inhibitors’ dual-targeting mechanism? The key role of transmembrane domain 6 in human serotonin and norepinephrine transporters revealed by molecular dynamics simulation. ACS Chem. Neurosci. 2018, 9(5): 1128-1140.
17. Weiwei Xue, Panpan Wang, Gao Tu, Fengyuan Yang, Guoxun Zheng, Xiaoxu Li, Xiaofeng Li, Yuzong Chen, Xiaojun Yao, Feng Zhu*. Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder. Phys. Chem. Chem. Phys. 2018, 20(9): 6606-6616.
16. Guoxun Zheng, Weiwei Xue*, Fengyuan Yang, Yang Zhang, Yuzong Chen, Xiaojun Yao, Feng Zhu*. Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder. Phys. Chem. Chem. Phys. 2017, 19(42): 28885-28896.
15. Panpan Wang, Xiaoyu Zhang, Tingting Fu, Shuang Li, Bo Li, Weiwei Xue*, Yuzong Chen, Xiaojun Yao, Feng Zhu*. Differentiating physicochemical properties between addictive and nonaddictive ADHD drugs revealed by molecular dynamics simulation studies. ACS Chem. Neurosci. 2017, 8(6): 1416-1428.
14. Panpan Wang, Tingting Fu, Xiaoyu Zhang, Fengyuan Yang, Guoxun Zheng, Weiwei Xue*, Yuzong Chen, Xiaojun Yao, Feng Zhu*. Differentiating physicochemical properties between NDRIs and sNRIs clinically important for the treatment of ADHD. Biochim. Biophys. Acta 2017, 1861(11 Pt A): 2766-2777.
13. Fengyuan Yang, Tingting Fu, Xiaoyu Zhang, Jie Hu, Weiwei Xue*, Guoxun Zheng, Bo Li, Yinghong Li, Xiaojun Yao, Feng Zhu*. Comparison of computational model and X-ray crystal structure of human serotonin transporter: potential application for the pharmacology of human monoamine transporters. Mol. Simul. 2017, 43: 1089-1098.
12. Weiwei Xue, Panpan Wang, Bo Li, Yinghong Li, Xiaofei Xu, Fengyuan Yang, Xiaojun Yao, Yuzong Chen, Feng Xu*, Feng Zhu*. Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study. Phys. Chem. Chem. Phys. 2016, 18(4): 3260-3271.
11. Guoxun Zheng, Weiwei Xue*, Panpan Wang, Fengyuan Yang, Bo Li, Xiaofeng Li, Yinghong Li, Xiaojun Yao, Feng Zhu*. Exploring the inhibitory mechanism of approved selective norepinephrine reuptake inhibitors and reboxetine enantiomers by molecular dynamics study. Sci. Rep. 2016, 6: 26883.
10. Jingyu Xu, Panpan Wang, Hong Yang, Jin Zhou, Yinghong Li, Xiaoxu Li, Weiwei Xue*, Chunyan Yu, Yubin Tian, Feng Zhu*. Comparison of FDA approved kinase targets to clinical trial ones: insights from their system profiles and drug-target interaction networks. Biomed Res. Int. 2016, 2016: 2509385.
Prior to CQU
9. Weiwei Xue, Yihe Ban, Huanxiang Liu, Xiaojun Yao*. Computational study on the drug resistance mechanism against HCV NS3/4A protease inhibitors vaniprevir and MK-5172 by the combination use of molecular dynamics simulation, residue interaction network, and substrate envelope analysis. J. Chem. Inf. Model. 2014, 54: 621-633.
8. Weiwei Xue, Pingzu Jiao, Huanxiang Liu*, Xiaojun Yao*. Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598. Antiviral Res. 2014, 104: 40-51.
7. Weiwei Xue, Huanxiang Liu, Xiaojun Yao*. Molecular modeling study on the allosteric inhibition mechanism of HIV-1 integrase by LEDGF/p75 binding site inhibitors. PLoS One 2014, 9: e90799.
6. Weiwei Xue, YingYang, Xiaoting Wang, Huanxiang Liu, Xiaojun Yao*. Computational study on the inhibitor binding mode and allosteric regulation mechanism in hepatitis C virus NS3/4A protein. PLoS One 2014, 9: e87077.
5. Weiwei Xue, Xiaojie Jin, Lulu Ning, Meixia Wang, Huanxiang Liu, Xiaojun Yao*. Exploring the molecular mechanism of cross-resistance to HIV-1 integrase strand transfer inhibitors by molecular dynamics simulation and residue interaction network analysis. J. Chem. Inf. Model. 2013, 53: 210-222.
4. Weiwei Xue, Meixia Wang, Huanxiang Liu, Xiaojun Yao*. Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis. Mol. Biosyst. 2012, 8: 2753-2765.
3. Weiwei Xue, Ji Qi, Xiaojie Jin, Huanxiang Liu, Xiaojun Yao*. Understanding the effect of drug-resistant mutations of HIV-1 intasome on raltegravir action through molecular modeling study. Mol. Biosyst. 2012, 8: 2135-2144.
2. Weiwei Xue, Dabo Pan, Huanxiang Liu, Xiaojun Yao*. Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435. Antiviral Res. 2012, 93: 126-137.
1. Weiwei Xue, Huanxiang Liu, Xiaojun Yao*. Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective. J. Comp. Chem. 2012, 33: 527-536.
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