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 modeling 2019. 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