计算机辅助药物设计四川大学,蒲雪梅

近期代表性的SCI论文(共发表了100余篇SCI论文)

1. Liting Shen, Yuan Yuan, Yanzhi Guo, Menglong Li, Chuan Li, Xuemei   Pu*, Probing the Druggablility on the Interface of the Protein-protein   Interaction and its Allosteric Regulation Mechanism on the Drug Screening for   the CXCR4 Homodimer, Frontiers in   Pharmacology, 2019, 10: 1310

2. Yu Liang, Li He, Yiru Zhao, Yingyi Hao, Yifan Zhou, Menglong Li,   Chuan Li, Xuemei Pu*, Zhining Wen*, Comparative Analysis for the   Performance of Variant Calling Pipelines on Detecting the de novo Mutations   in Humans,Frontiers in Pharmacology, 2019,   10: 358.

3. Fuhui Zhang, Yuan Yuan, Minghui Xiang,   Yanzhi Guo, Menglong Li,Yijing Liu, Xuemei   Pu*, Molecular Mechanism regarding Allosteric Modulation of Ligand   Binding and the Impact of Mutations on Dimerization for CCR5 Homodimer. Journal   of chemical information and modeling2019. 59,   1965-1976.

4. Yinjie Xie , Wenxin   Dai , Zhenxin Hu , Yijing Liu , Chuan Li*, and Xuemei Pu*,   A Novel Convolutional Neural Network Architecture for SAR Target   Recognition, Journal of Sensors, 2019, Article   ID 1246548, 9 pages.

5. Xiao Qin, Ming Li, Minghui Xiang, Yi Luo, Yan Jiao, Rongao   Yuan,Ning Wang, Zhiyun Lu* and Xuemei Pu*, Probing effects   of the number and positions of -OCH₃ and -CN substituents on color   tuning of Ir (III) complex derivatives through a joint study of computation   and experiment,ChemPhysChem, 2019,20, 470-481

6. Longrong Wang, Yuan   Yuan, Xin Chen, Jiangfan Chen, Yanzhi Guo, Menglong Li, Chuan Li and Xuemei   Pu*, Probing the cooperative mechanism of the μ-δ opioid receptor   heterodimer by multiscale simulation, Physical Chemistry   Chemical Physics,2018,20, 29969--29982

7. Liyun Zhang, Yuan   Yuan , Tian Ren, Yanzhi Guo, Chuan Li*, Xuemei Pu*,   Shining Light on Molecular Mechanism for Odor-selectivity of CNT-immobilized   Olfactory Receptor. Scientific Reports 2018,   8:7824.

8. Xi Zhang, Yuan Yuan,   Longrong Wang, Yanzhi Guo, Menglong Li, Chuan Li*, Xuemei Pu*:   Use multiscale simulation to explore the effects of the homodimerizations   between different conformation states on the activation and allosteric   pathway for the μ-opioid receptor. Physical Chemistry Chemical   Physics, 2018, 19:13485-13496.

9. Fuhui   Zhang, Yuan Yuan, Haiyan Li, Liting Shen, Yanzhi Guo, Zhining Wen*, Xuemei   Pu*,Using accelerated molecular dynamics simulation to shed light on the   mechanism of activation/deactivation upon mutations for CCR5, RSC Advances, 2018, 8,   37855 – 37865

10. Xuan He,* Yu Liu,   Shiliang Huang, Yi Liu,Xuemei Pu * and Tao Xu *, Raman   spectroscopy coupled with principal component analysis to quantitatively   analyze four crystallographic phases of explosive CL-20, RSC   Advances., 2018, 8, 23348

11. Yihuan Zhao,   YuanYuan, Jianfang Chen, MenglongLi, XuemeiPu,* Chemometrics-enhanced   high performance liquid chromatography strategy for simultaneous   determination on seven nitroaromatic compounds in environmental water, Chemometrics   and Intelligent Laboratory Systems,2018, 174, 149-155

12. Tao Liang, Yuan   Yuan, Ran Wang, Yanzhi Guo, Menglong Li, Xuemei Pu,* and   Chuan Li*, Structural Features and Ligand Selectivity for 10 Intermediates in   the 2 Activation Process of β2-Adrenergic Receptor,ACS OMEGA,2017,2, 8557 − 8567

13. Suqing Li, Bin Li,   Yuanting Zheng, Menglong Li, Leming Shi* and Xuemei Pu*,   Exploring functions of long noncoding RNAs across multiple cancers through   co-expression network, Scientific Reports, 2017,7:754

14. Liyun Zhang, Yuzhi   Li, YuanYuan, Yuanyuan Jiang, Yanzhi Guo, Menglong Li, Xuemei Pu*,   Molecular mechanism of carbon nanotube to activate Subtilisin Carlsberg in   polar and non-polar organic media, Scientific Reports,2016,   6:36838

15. Nan Gao, Tao Liang,   Yuan Yuan, Xiuchan Xiao, Yihuan Zhao, Yanzhi Guo, Menglong Li, Xuemei   Pu*, Exploring mechanism of F282L mutation-caused constitutive   activity of GPCR by a computational study, Physical Chemistry   Chemical Physics, 2016,18, 29412 - 29422

16. Yuanyuan Jiang ,   Yuan Yuan, Xi Zhang, Tao Liang, Yanzhi Guo, Menglong Li, Xumei   Pu*, Use of network model to explore dynamic and allosteric   properties of three GPCR homodimers, RSC Advances., 2016,   6, 106327 - 106339.

17. Xiaojun Zeng, Liyun   Zhang , Xiuchan Xiao , Yuanyuan Jiang , Yanzhi Guo, Xinyan Yu, Xuemei   Pu*, Menglong Li*, Unfolding mechanism of thrombin-binding   aptamer revealed by molecular dynamics simulation and Markov State   Model. Scientific Reports, 2016, 6, 24065

18. Jing Yi, Ying   Xiong, Kemei Cheng, Menglong Li, Genbai Chu, Xuemei Pu*,   Tao Xu*, A Combination of Chemometrics and Quantum Mechanics Methods   Applied to Analysis of Femtosecond Transient Absorption Spectrum of   Ortho-Nitroaniline, Scientific Reports, 2016, 6:19364.

19. Yan Jiao, Ming Li,   Ning Wang, Tao Lu, Liang Zhou, Yan Huang, Zhiyun Lu,* Daibing Luo, and Xuemei   Pu*, A facile color-tuning strategy for constructing a library of   Ir(III) complexes with fine-tuned phosphorescence from bluish green to red   using synergetic substituent effect of –OCH3 and –CN at   merely the C-ring of C^N ligand, Journal of Material Chemistry C,   2016, 4, 4269-4277

20. Minqi Wang, Xuan   He, Qin Xiong, Runyu Jing, Yuxiang Zhang, Zhining Wen, Qifan Kuang, Xuemei   Pu*, Menglong Li and Tao Xu, A facile strategy applied to   simultaneous qualitative-detection on multiple components of mixture samples:   a joint study of infrared spectroscopy and multi-label algorithms on PBX   explosives, RSC Advances, 2016, 6, 4713–4722

21. Tao Lu, Yuan Yuan,   Yan Jiao, Zhining Wen, Lu Wang, Yihuan Zhao, Yuxiang Zhang, Menglong   Li, Xuemei Pu*, Tao Xu, Simultaneous spectrophotometric   quantification of dinitrobenzene isomers in water samples using multivariate   calibration methods, Chemometrics and Intelligent Laboratory   Systems, 2016, 154, 72-79.

22. Liyun Zhang,   Xiuchan Xiao, Yuan Yuan, Yanzhi Guo, Menglong Li, Xuemei Pu,*   Probing Immobilization Mechanism of alpha-chymotrypsin onto Carbon Nanotube   in Organic Media by Molecular Dynamics Simulation, Scientific   Reports, 2015, 5: 9297

23. Yayun Hu, Yanzhi   Guo,* Yinan Shi, Menglong Li and Xuemei Pu*, A consensus   subunit-specific model for annotation of substrate specificity for ABC   transporters, RSC Advances, 2015, 5, 42009–42019

24. Xiuchan Xiao,   Xiaojun Zeng, Yuan Yuan, Nan Gao, Yanzhi Guo, Xuemei Pu*,   Menglong Li*, Understanding the conformation transition in the   activation pathway of β2 adrenergic Receptor via Target Molecular Dynamics   Simulation. Physical Chemistry Chemical Physics, 2015,   17, 2512 – 2522

25. Yunqing Chen, Yi   Wang, Yuan Yuan, Yan Jiao, Xuemei Pu,* and Zhiyun Lu,   Deactivation Mechanism of a Novel AIE-active Naphthalimide Derivative in More   Polar Solutions. Physical Chemistry Chemical Physics, 2015,   17, 1309 – 1316

26. Tao Lu, Yuan Yuan,   Xuan He, Menglong Li, Xuemei Pu*, Tao Xu*, Zhining Wen,   Simultaneous determination of multicomponent in explosives using ultraviolet   spectrophotometry and partial least square method,RSC advances,   2015, 5, 13021 – 13027

27. Tao Lu, Zhining   Wen, Lu Wang, Xuan He, Yuan Yuan, MinqiWang, Yihuan Zhao, Menglong Li, Xuemei   Pu*, Tao Xu*, Quantitative determination on binary-component polymer   bonded explosives: A joint study of ultraviolet spectrophotometry and   multivariate calibration methods, Chemometrics and Intelligent   Laboratory Systems, 2015, 147, 131–138

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