四川大学化学学院
师资力量

蒲雪梅     教授/博导

研究方向:基于人工智能的分析方法、化学与生物信息学

联系方式:028-85415695          Email:xmpuscu@scu.edu.cn

个人主页:点击进入

简历:

1987-1991,四川轻化工大学工业分析专业,工学学士

1991-1995,中国天府可乐集团公司工作,技术员

1995-1998,四川大学分析化学专业,理学硕士

2000-2004,四川大学物理化学专业,理学博士

2002-2003,香港浸会大学化学系,访问学者

1998~2010,四川大学化学学院,讲师,副教授

2010~至今,四川大学化学学院,教授

2011~至今,四川大学化学学院,博士生导师

学术任职:

中国化学会计算()化学专业委员会委员

Interdiscip Sci-Comp Life Sci期刊编委

主要的研究方向:

结合实验、机器学习算法和计算模拟的交叉技术研究:

1) 疾病相关的基因和靶标蛋白的功能机制

2) 基于人工智能的材料设计

3) 计算机辅助药物设计

主要的工作业绩

科研工作:

作为负责人主持了8项国家级项目(含5项国家自然科学基金)和3项四川省科技项目以及多项横向课题,在Nature Communications, Materials Today Chemistry, J Material Chemistry, Journal of Chemical Information Modeling, Frontiers in Pharmacology, Physical Chemistry Chemical Physics等期刊上发表了一百余篇学术论文,作为第一完成人授权3项国家发明专利4项国家计算机软件著作权,所建立的人工智能驱动的新分析方法和设计策略已在相关单位和研究所得到实际应用和推广

教学工作:

承担三门本科基础化学课程和一门博士生化学前沿的教学任务,四川省本科一流课程和省级思政示范课程的负责人,主持了10项省级和校级教改项目。近年来发表教改论文近二十篇,主编出版了两本教材(四川省十二五规划教材和四川大学优秀教材),作为第一完成人获得了四川大学校级教学成果一等奖(两次)、荣获四川大学教学卓越奖、宝钢优秀教师奖、唐立新教学名师奖、多次荣获本科课堂教学优秀质量奖、大学生创新创业与实践教育优秀指导教师和学生学术型社团指导教师标兵奖等称号。

近期代表性的学术论文

1. Chuan Li, Jiangting Liu, Jianfang Chen, Yuan Yuan, Jin Yu, Qiaolin Gou, Yan-Zhi Guo, Xuemei Pu*, An interpretable convolutional neural network Framework for Analyzing Molecular Dynamics Trajectories, a Case Study on Functional States for GPCRs, Journal of Chemical Information and Modeling, 2022, DOI: 10.1021/ acs.jcim.2c00085.

2. Fuhui Zhang, Yuan Yuan, Yichi Chen, Jianfang Chen, Yanzhi Guo, Xuemei Pu*, Molecular Insights into Allosteric Coupling Mechanism between Agonist and Two Different Transducers for μ-opioid receptor, Phys. Chem. Chem. Phys., 2022, 24, 5282-5293, DOI: 10.1039/D1CP05736G. (当选为2022 Hot Article).

3. Yuanyuan Jiang, Zongwei Yang, Jiali Guo, Hongzhen Li, Yijing Liu, Yanzhi Guo, Menglong Li, Xuemei Pu,* Coupling Complementary Strategy to Flexible Graph Neural Network for Quick Discovery of Coformer in Diverse Co-crystal Materials, Nature Communications, 2021, 12, 5950.

4. Jianfang Chen, Jiangting Liu, Yuan Yuan, Xin Chen, Fuhui Zhang, Xuemei Pu*, Molecular Mechanisms of Diverse Activation Stimulated by Different Biased Agonists for the β2-Adrenergic Receptor, Journal of Chemical Information and Modeling, 2021, DOI: 10.1021/acs.jcim.1c01016.

5. Fuhui Zhang, Xin Chen, Jianfang Chen, Yanjiani Xu, Shiqi Li, Yanzhi Guo, and Xuemei Pu*, Probing Allosteric Regulation Mechanism of W7.35 on Agonist Induced Activity for μOR by Mutation Simulation, Journal of Chemical Information and Modeling, 2021, DOI: 10.1021/acs.jcim.1c00650.

6. Yihuan Zhao, Caixia Fu, Ling Fu, Yijing Liu, Zhiyun Lu**, Xuemei Pu*, Data-driven machine learning models for quick prediction of thermal stability properties of OLED Materials, Materials Today Chemistry, 2021, 22, 100625.

7. Yunhao Xie, Yijing Liu, Renling Hu, Xu Lin, Jing Hu and Xuemei Pu *, A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets, RSC Advances, 2021, 11, 25764–25776.

8. Shiqi Li , Fuhui Zhang, Xiuchan Xiao, Yanzhi Guo, Zhining Wen, Menglong Li* and Xuemei Pu*Prediction of Synergistic Drug Combinations for Prostate by Transcriptomic and Network Characteristics, Frontiers in Pharmacology, 2021, 12: 634097.

9. Ting Lei, Zhenxin Hu, Ruolin Ding, Jianfang Chen, Shiqi Li, Fuhui Zhang, Xuemei Pu,* and Nanrong Zhao*, Exploring the Activation Mechanism of a Metabotropic Glutamate 2 Receptor Homodimer via Molecular Dynamics Simulation, ACS Chemical Neuroscience, 2020, 11, 133-145.

10. 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.

11. 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.

12. 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.

13. 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.

14. 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.

15. 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, 1913485-13496.

16. Yihuan Zhao, YuanYuan, Jianfang Chen, MenglongLi, Xuemei Pu,* 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.

17. 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 ReceptorACS OMEGA2017, 2, 8557 – 8567.

18. 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.

19. 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.

20. 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.

21. 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.

22. 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.

23. 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.

24. 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.

25. 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.

26. 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.

27. 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

28. 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.

29. 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.

30. 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.

近期代表性的发明专利和计算机软件著作权:

1. 蒲雪梅,江源远,李洪珍,刘建,徐涛,一种基于图神经网络的共晶预测方法、深度学习框架,国家发明专利,专利号:ZL202010778523.4,授权日:2021.9.14.

2. 蒲雪梅,梁涛,沈利亭,肖秀婵,文志宁,李川,一种计算机模拟获取G蛋白偶联受体中间态结构的方法,国家发明专利,专利号:ZL201711071046.2,授权日:2019.9.27.

3. 蒲雪梅;王敏琦;何璇;徐涛;文志宁;李梦龙,红外光谱结合化学计量学定性识别混合炸药成分的新方法,国家发明专利,专利号:ZL201510698803.3,授权日.2017.11.7

4. 蒲雪梅,胡振鑫,刘一静,张福会,陈建芳,陈欣,基于动态轨迹和能量的蛋白质残基作用网络的分析软件V1.0,计算机软件著作权,登记号:2021SR11299672021.7.30.

5. 蒲雪梅,邓倩倩,赵义欢,谢沄浩,刘一静,含能化合物力学性能和撞击感度的预测软件V1.0,计算机软件著作权,计算机软件著作权,登记号:2020SR16102572020.11.19

6. 蒲雪梅;李荣;敬闰宇;文志宁;李梦龙,炸药老化与相容性数据库系统,计算机软件著作权,登记号:2015SR0700682014.12.15.

 

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