姓    名：	李金宇
	性    别：	男
	职    称：	教授（博士生导师）
	学    历：	博士
	职    务：	院长助理
	专    业：	物理化学、药学
	电子邮件：	j.li(at)fzu.edu.cn
	研究方向：	计算化学生物学与药物化学

最新：常年招收物理化学、药理学硕/博士研究生，有兴趣的同学请将简历发送至邮箱：j.li(at)fzu.edu.cn

教育工作经历

2016.03-至今	福州大学化学学院	教授
	生物药光动力治疗技术国地联合工程研究中心
2015.09-2015.12	德国亚琛工业大学医学院	博士后
2015.01-2015.09	德国于利希研究中心	博士后
2011.08-2015.02	德国亚琛工业大学医学院	计算生物博士
2010.08-2011.07	荷兰阿姆斯特丹大学	化学硕士
	法国里昂高等师范学院	材料科学硕士
2007.09-2010.07	南京工业大学	化学工程硕士
2003.09-2007.07	南京工业大学	环境科学学士

教学简介

本科生《普通化学》、研究生《化学生物学前沿》、《高等无机化学》

科研简介

      围绕蛋白质时间空间高度动态共性挑战，发展多尺度、高精度、普适性蛋白质计算方法与策略，并将其应用于蛋白质动态结构预测、调控机制建立与干预工具发现中。主要研究成果包括：

      1. 建立多尺度质谱蛋白质动态结构预测新方法，为质谱表征蛋白质动态结构奠定理论基础；

      2. 发展高精度模型，揭示肿瘤、血栓重要靶点功能调控新机制，真正做到理论计算指导和预言实验；

      3. 构建基于动态结构的普适虚拟筛选策略，发现凝血-纤溶系统新型抗肿瘤、抗血栓化学干预新工具。

社会与学术组织兼职

中国抗癌协会肿瘤光动力治疗专业委员会第一届青年委员

中国水电医科会创新医药与医用材料分会理事

厦门鸿石资本创投基金专家委员会委员

《Frontiers in Molecular Bioscience》审稿责任编辑

《Molecules》专刊客座编辑

科研项目

国家自然科学基金面上项目，2022.01-2025.12，项目负责人

福建省自然科学基金杰出青年项目，2019.06-2022.05，项目负责人

固体表面物理化学国家重点实验室开放课题，2018.01-2019.12，项目负责人

国家自然科学基金青年项目，2017.01-2019.12，项目负责人

福建省闽江学者特聘教授科研启动项目，2016.04-2019.03 ，项目负责人

国家重点研发计划，2018.01-2020.12，研究骨干

已发表论文

Google Scholar: https://scholar.google.com/citations?user=AEoKCNF-ElEC&hl=en

66. Y. Zhou, M. Song, D. Xie, S. Yan, S. Yu, S. Xie, M. Cai, H. Li, L. Shang, L. Jiang, C. Yuan, M. Huang*, J. Li*, P. Xu*. Structural dynamics-driven discovery of anticancer and antimetastatic effects of Diltiazem and Glibenclamide targeting urokinase receptor. Journal of Medicinal Chemistry, 2023, doi: 10.1021/acs.jmedchem.2c01663. (Front cover)

65. Y. Liu, S. Xie, J. Wu, L. Jiang*, L. Liu*, J. Li*. Revealing the confinement effects of graphitic carbon nitride nanochannels on the water desalination performance. Separation and Purification Technology, 2023, 314, 123553.

64. K. Huang, H. Yao, M. Yan, H. Zhang, G. Yuan, Q. Wang, J. Xue, J. Li*, J. Chen*. A MCL-1-targeted photosensitizer to combat triple-negative breast cancer with enhanced photodynamic efficacy, sensitization to ROS-induced damage, and immune response. Journal of Inorganic Biochemistry, 2022, 237, 111997.

63. K. Huang, S. Xie, W. Wang, Z. Wu, J. Wu, L. Jiang*, J. Chen*, J. Li*. A hydrogen sulfide-responsive prodrug for monitoring real-time release and improving therapeutic effects of anticancer drug SN-38. Sensors and Actuators B: Chemical, 2022, 373, 132750.

62. K. Huang, S. Xie, L. Jiang*, J. Li*, J. Chen*. A glutathione and hydroghen sulfide responsive photosensitizer for enhanced photodynamic therapy. Dyes and Pigments, 2022, 205, 110529.

61. L. Lu, Y. Peng, H. Yao, Y. Wang, J. Li*, Y. Yang*, Z. Lin*. Punicalagin as an allosteric NSP13 helicase inhibitor potently suppresses SARS-CoV-2 replication in vitro. Antiviral Research, 2022, 206, 105389.

60. Y. Liu, J. Wei, M. Cai, L. Jiang*, L. Liu*, J. Li*. Transport behavior of water and ions through positively charged nanopores. Journal of Molecular Liquids, 2022, 360, 119546.

59. H. Xiao, Y. Lou, J. Wang*, K. Zuo, N. Wu, J. Li*, Z. Guo*. Temperature-Independent Ultralong Organic Phosphorescence with a Symmetrical Butterfly-Type Structure. Crystal Growth & Design, 2022, 22, 4049.

58. Y Zhou, J Wu, G Xue, J Li, L Jiang*, M Huang*. Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophysical Journal, 2022, 121 (20), 3940.

57. L Dai, L Lu, X Zhang, J Wu, J Li, Z Lin*. Identification of small-molecule inhibitors of the DNA repair proteins RuvAB from Pseudomonas aeruginosa. Bioorganic & Medicinal Chemistry, 2022, 73, 117022.

56. C. Liang, M. Cai, Y. Xu, W. Fu, J. Wu, Y. Liu, X. Liao, J. Ning, J. Li*, M. Huang*, C. Yuan*. Identification of Antithrombotic Natural Products Targeting the Major Substrate Binding Pocket of Protein Disulfide Isomerase. Journal of Natural Products, 2022, 85, 1332.

55. S. Wang, Y. Wang, Y. Liu, L. Liu, J. Li, K. Yang, M. Liu, W. Zeng, L. Qin, R. Lin, X. Nie, L. Jiang, S. Wang*. The regulatory role of the Aspergillus flavus core retromer complex in aflatoxin metabolism. Journal of Biological Chemistry, 2022, 298, 102120.

54. X. Liao, X. Zhuang, C. Liang, J. Li, R. Flaumenhaft, C. Yuan*, M. Huang*. Flavonoids as Protein Disulfide Isomerase Inhibitors: Key Molecular and Structural Features for the Interaction. Journal of Agricultural and Food Chemistry, 2022, 70, 4475.

53. Y. He, W. Fu, L. Du, H. Yao, Z. Hua, J. Li, Z. Lin*. Discovery of a novel Aurora B inhibitor GSK650394 with potent anticancer and anti-aspergillus fumigatus dual efficacies in vitro. Journal of Enzyme Inhibition and Medicinal Chemistry, 2022, 37, 109.

52. H. Liu, L. Lv, H. Wen, D. Zhao, J. Wu, M. Ke, B. Zheng, J. Li, X. Li*, J. Huang*. Molecular and Supramolecular Approach to Highly Photocytotoxic Phthalocyanines with Dual Cell Uptake Pathways and Albumin-Enhanced Tumor Targeting. ACS Applied Materials & Interfaces, 2022, 14, 28581.

51. Y. Jiang, Y. Liu, M. Wang, Z Li, L. Su, X. Xu, C. Xing, J. Li, L. Lin, C. Lu*, H. Yang*. siRNA-Based Carrier-Free System for Synergistic Chemo/Chemodynamic/RNAi Therapy of Drug-Resistant Tumors. ACS Applied Materials & Interfaces, 2022, 14, 361.

50. Q. Zhao, R. Capelli*, P. Carloni,B. Lüscher, J. Li, G. Rossetti*. Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors. Journal of Chemical Theory and Computation, 2021, 17, 7899.

49. S. Chen, D. Chen, Y. Liu, Y. Xu, H. Lin, Y. Cheng, J. Li, C. Meng, M. Liang, C. Yuan*, M. Huang*. Enhanced clot lysis by a single point mutation in a reteplase variant. British Journal of Haematology, 2021, 196, 1076.

48. W. Fu, H. Yao, M. Bütepage, Q. Zhao, B. Lüscher*, J. Li*. The search for inhibitors of macrodomains for targeting the readers and erasers of mono-ADP-ribosylation. Drug Discovery Today, 2021, 26, 2547. (Keynote)

47. Y. Hou, X. Jiang, Y. Gao, Y. Li, W. Huang, H. Chen, X. Tang, M. Tsunoda, J. Li, Y. Zhang, W. Hu, Y. Song, L. Li. Synthesis of magnetic molecular imprinted polymers for solid-phase extraction coupled with gas chromatography-mass spectrometry for the determination of type II pyrethroid residues in human plasma. Microchemical Journal, 2021, 166, 106232.

46. M. Song, W. Fu, Y. Liu, H. Yao, K. Zheng, L. Liu, J. Xue, P. Xu, Y. Chen*, M. Huang, J. Li*. Unveiling the molecular mechanism of pH-dependent interactions of human serum albumin with chemotherapeutic agent doxorubicin: A combined spectroscopic and constant-pH molecular dynamics study. Journal of Molecular Liquids, 2021, 333, 115949.

45. L. Jiang, Y. Jiang, L. Li, K. Zheng, S. Yu, J. Li, C. Yuan*, M. Huang*. A supramolecular nanocarrier for efficient cancer imaging and therapy by targeting at matriptase. Journal of Controlled Release, 2021, 334, 153.

44. M. Song, G. Liu, Y. Liu, Z. Cheng, H. Lin, J. Liu, Z. Wu, J. Xue, W. Hong, M. Huang, J. Li*, P. Xu*. Using porphyrins as albumin-binding molecules to enhance antitumor efficacies and reduce systemic toxicities of antimicrobial peptides. European Journal of Medicinal Chemistry, 2021, 217, 113382.

43. Y. Liu, Z. Cheng, M. Song, L. Jiang, G. Fu, L. Liu*, J. Li*. Molecular dynamics simulation-directed rational design of nanoporous graphitic carbon nitride membranes for water desalination. Journal of Membrane Science, 2021, 620, 118869.

42. H. Guan, Y. Wang, V. Perčulija, A. Saeed, Y. Liu, J. Li, S. Jan, Y. Li, P. Zhu*, S. Ouyang*. Cryo-electron microscopy structure of the SADS-CoV spike glycoprotein provides insights into an evolution of unique coronavirus spike proteins. Journal of Virology, 2020, 94, e01301.

41. L. Liu, Y. Liu, Y. Qi, M. Song, L. Jiang, G. Fu, J. Li*. Hexagonal boron nitride with nanoslits as a membrane for water desalination: A molecular dynamics investigation. Separation and Purification Technology, 2020, 251, 117409.

40. D. Wan, X. Ma, C. Lin, D. Zhu, X. Li, B. Zheng, J. Li, M. Ke, J. Huang*. Noncovalent Indocyanine Green Conjugate of C-Phycocyanin: Preparation and Tumor-Associated Macrophages-Targeted Photothermal Therapeutics. Bioconjugate Chemistry, 2020, 31, 1438.

39. Y. Xu, S. Chen, D. Chen, S. Peng, Y. Cheng, J. Li, Y. Li, L. Jiang, C. Yuan, M. Huang*. Recent progress in developing of thrombolytic agents for ischemic stroke. Chinese Journal of Biotechnology, 2020, 36, 2029.

38. Y. Jiang, L. Lin, S. Chen, L. Jiang, M. Kriegbaum, H. Gårdsvoll, L. Hansen, J. Li, M. Ploug, C. Yuan*, M. Huang*. Crystal Structures of Human C4.4A Reveal the Unique Association of Ly6/uPAR/α-neurotoxin Domain. International Journal of Biological Sciences, 2020, 16, 981.

37. H. Lin, D. Zhang, K. Zuo, C. Yuan, J. Li*, M. Huang*, Z. Lin*. Structural basis of sequence-specific Holliday junction cleavage by MOC1. Nature Chemical Biology, 2019, 15, 1241.

36. K. Zuo, Y. Qi, C. Yuan, L. Jiang, P. Xu*, J. Hu*, M. Huang*, J. Li*. Specifically targeting cancer proliferation and metastasis processes: The development of matriptase inhibitors. Cancer and Metastasis Reviews, 2019, 38, 507.

35. L. Wang, H. Liang, J. Sun, Y. Liu, J. Li, J. Li, J. Li*, H. Yang*. Bispecific aptamer induced artificial protein-paring: A strategy for selevtive inhibition of receptor function. Journal of the American Chemical Society, 2019, 141, 12673.

34. X. Xie, N. Guo, G. Xue, D. Xie, C. Yuan, J. Harrison, J. Li, L. Jiang*, M. Huang. Solution structure of SpolVB reveals mechanism of PDZ domain-regulated protease activity. Frontiers in Microbiology, 2019, 10, 1232.

33. M. Liu, L. Lin, G. Hoyer-Hansen, M. Ploug, H. Li, L. Jiang, C. Yuan*, J. Li*, M. Huang*. Crystal structure of unoccupied murine uPAR revealed a tightly packed DII-DIII unit. FEBS Letter, 2019, 593, 1236.

32. L. Jiang, X. Xie, J. Li, E. Persson*, M. Huang*. Crystal structure, epitope and functional impact of an antibody against a super-active FVIIa provide insights into allosteric mechanism. Research and Practice in Thrombosis & Haemostasis, 2019, 3, 412.

31. L. Liu, X. Dong, Y. Liu, N. Osterlund, A. Graslund, P. Carloni*, J. Li*. Role of hydrophobic residues for the gaseous formation of helical motifs. Chemical Communications, 2019, 55, 5147.

30. J. Zhou, L. Sun, L. Wang, Y. Liu, J. Li, J. Li, J. Li*, H. Yang*. Self-assembled and size-controllable oligonucleotides nanospheres for effective antisense gene delivery via endocytosis-independent pathway. Angewandte Chemie International Edition, 2019, 58, 5236.

29. D. Wang, Y. Yang, L. Jiang, Y. Wang, J. Li, P.A. Andreasen, Z. Chen, M. Huang*, P. Xu*. Suppression of tumor Growth and Metastases by targeted intervention in urokinase activity with cyclic peptides. Journal of Medicinal Chemistry, 2019, 62, 2172.

28. X. Zhao, Y. Huang, G. Yuan, K. Zuo, Y. Huang, J. Chen, J. Li*, J. Xue*. A novel tumor and mitochondria dual-targeted photosensitizer showing ultra-efficient photodynamic anticancer activities. Chemical Communications, 2019, 55, 866.

27. S. Peng, G. Xue, S. Chen, Z. Chen, C Yuan, J. Li, M. Huang*. tPA point mutation at autolysis loop enhances resistance to PAI-1 inhibition and catalytic activity. Thrombosis and Haemostasis, 2019, 119, 77.

26. Y. Liu, D. Xie, M. Song, L. Jiang, G. Fu, L. Liu*, J. Li*. Water desalination across multilayer graphitic carbon nitride membrane: Insights from non-equilibrium molecular dynamics simulations. Carbon, 2018, 140, 131.

25. M. Xu, Y. Chen, P. Xu, P.A. Andreasen, L. Jiang*, J. Li*, M. Huang*. Crystal Structure of Plasma Kallikrein Provides Insights into the Unusual Flexibility of the S1 Pocket Triggered by Glu217. FEBS Letter, 2018, 592, 2658.

24. M. Bütepage, S. Krieg, L. Eckei, J. Li, G. Rossetti, P. Verheugd, B. Lüscher. Assessment of Intracellular Auto-Modification Levels of ARTD10 Using Mono-ADP-Ribose-Specific Macrodomains 2 and 3 of Murine Artd8. Methods in Molecular Biology, 2018, 1813, 41.

23. L. Jiang*, X. Zhang, Y. Zhou, Y. Chen, Z. Luo, J. Li, C. Yuan, M. Huang*. Halogen bonding for the design of inhibitors by targeting the S1 pocket of serine proteases. RSC Advances, 2018, 8, 28189.

22. Y. Chen, J. Liu, M. Song, L. Jiang, L. Liu, Y. Liu, G. Fu, J. Xue, J. Liu*, M. Huang*, J. Li*. Insights into the binding mechanism of BODIPY-based photosensitizers to human serum albumin: A combined experimental and computational study. Spectrochimica Acta Part A, 2018, 203, 158.

21. X. Wang, G. Xue, M. Song, P. Xu, D. Chen, C. Yuan, L. Lin, R. Flaumenhaft, J. Li*, M. Huang*. Molecular basis of rutin inhibition of protein disulfide isomerase (PDI) by combined in silico and experimental methods. RSC Advances, 2018, 8, 18480.

20. M. Bütepage, C. Preisinger, A. Kriegsheim, A. Scheufen, E. Lausberg, J. Li, F. Kappes, R. Feederle, S. Ernst, L. Eckei, S. Krieg, G. Müller-Newen, G. Rossetti, K. L. H. Feijs, P. Verheugd,  B. Lüscher. Nucleolar-nucleoplasmic shuttling of TARG1 and its control by DNA damage-induced poly-ADPribosylation and by nucleolar transcription. Scientific Reports, 2018, 8, 6748.

19. Y. Jia, J. Li*, J. Chen, P. Hu, L. Jiang, X. Chen, M. Huang, Z. Chen*, P. Xu*. Smart Photosensitizer: Tumor-Triggered Oncotherapy by Self-Assembly Photodynamic Nanodots. ACS Applied Materials & Interfaces, 2018, 10, 15369.

18. Y. Huang, Y. Liu, Y. Chen, M. Song, M. Huang, J. Xue, L. Liu*, J. Li*. Probing the interactions of phthalocyanine-based photosensitizers with model phospholipid bilayer by molecular dynamics simulations. Journal of Porphyrins and Phthalocyanines, 2018, 22, 1. (Invited and dedicated to Prof. Naisheng Chen on the occasion of his 80th birthday)

17. J. Li, P. Fleurat-Lessard, F. Zaera, F. Delbecq. Switch in Relative Stability between cis and trans 2‑Butene on Pt(111) as a Function of Experimental Conditions: A Density Functional Theory Study. ACS Catalysis, 2018, 8, 3067.

16. J. Li, W. Lyu, G.Rossetti, A. Konijnenberg, A. Natalello, E. Ippolitti, M. Orozco, R. Grandori, P. Carloni. Proton dynamics in protein mass spectrometry. Journal of Physical Chemistry Letter, 2017, 8, 1105.

15. J. Li, J. Vervoorts-Weber, P. Carloni, G. Rossetti, B. Lüscher. Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinant. BMC Bioinformatics, 2017, 18, 15.

14. J. Chen, H. Ye, M. Zhang, J. Li, J, Liu, J. Xue. Erlotinib Analogue‐substituted Zinc(II) Phthalocyanines for Small Molecular Target‐based Photodynamic Cancer Therapy. Chinese Journal of Chemistry, 2016, 34, 10.

13. D. Fahrenkamp#, J. Li#, S. Ernst, H. Schmitz-Van de Leur, N. Chatain, A. Kuster, S. Koschmieder, B. Lüscher, G. Rossetti, G. Muller-Newen. Intramolecular hydrophobic interactions are critical mediators of STAT5 dimerization. Scientific Reports, 2016, 6, 35454.

12. J. Li, C. Santambrogio, S. Brocca, G. Rossetti, P. Carloni, R. Grandori. Conformational effects in protein electrospray-ionization mass spectrometry. Mass Spectrometry Reviews, 2016, 35, 111.
11. J. Li, L. Jiang, X. Zhu. Computational studies of the binding mechanisms of fullerenes to human serum albumin. Journal of Molecular Modeling, 2015, 21, 2728.

10. J. Li, F. Flick, P. Carloni, B. Lüscher, G. Rossetti. Insight into the mechanism of intramolecular inhibition of the catalytic activity of sirtuin 2. PLoS ONE, 2015, 10, e0139095.

9. A. Urzo, A. Konijnenberg, G. Rossetti, J. Habchi, J. Li, P. Carloni, F. Sobott, S. Longhi, R. Grandori. Molecular basis for structural heterogeneity of an intrinsically disordered protein bound to a partner by combined ESI-IM-MS and modeling. Journal of the American Society for Mass Spectrometry, 2015, 26, 472.

8. J. Li, G. Rossetti, J. Dreyer, S. Raugei, E. Ippoliti, B. Lüscher, P. Carloni. Molecular simulation-based structural prediction of protein complexes in mass spectrometry: The human insulin dimer. PLoS Computational Biology, 2014, 10, e1003838.

7. J. Li, P. Fleurat-Lessard, F. Zaera, F. Delbecq. Mechanistic investigation of the cis/trans isomerization of 2-butene on Pt(111): DFT study of the influence of the hydrogen coverage. Journal of Catalysis, 2014, 311, 190.

6. R. Shi, J. Li, X. Cao, X. Zhu, X. Lu. Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation, Journal of Molecular Modeling, 2011,17, 1941.

5. J. Li, X. Zhu, C. Yang, R. Shi. Exploration of the binding of benzimidazole-biphenyl derivatives to hemoglobin using docking and molecular dynamics simulation, International Journal of Biological Macromolecules, 2011, 48, 20.

4. C. Yang, X. Zhu, J. Li, R. Shi. Exploration of the mechanism for LPFFD inhibiting the formation of β-sheet conformation of Aβ(1-42) in water, Journal of Molecular Modeling, 2010, 16, 813.

3. J. Li, X. Zhu, C. Yang, R. Shi. Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation, Journal of Molecular Modeling, 2010, 16, 789.

2. C. Yang, X. Zhu, J. Li, K. Chen. Molecular dynamics simulation study on conformational behavior of Aβ(1–40) and Aβ(1–42) in water and methanol, Journal of Molecular Structure: THEOCHEM, 2009, 907, 51.

1. C. Yang, J. Li, Y. Li, X. Zhu. The effect of solvents on the conformations of Amyloid β-peptide (1–42) studied by molecular dynamics simulation, Journal of Molecular Structure: THEOCHEM, 2009, 895, 1.

获奖情况

2010 欧盟委员会伊拉斯莫斯奖学金

2015 福州大学旗山学者

2015 福建省闽江学者特聘教授

2018 福建省海外引进高层次人才

2019 福建省自然科学基金杰出青年

2019 福州大学鸿耀奖教金

课题组成员

博士后：柳林，赵倩倩（德国于利希研究中心联合培养，入选2018中德博士后交流项目）

博士生：宋美如（17级），刘以畅（18级）

硕士生：谢道情（16级），董昕（17级），齐迎迎（17级），黄宇超（17级），傅薇（18级），程子微（18级），刘格（18级）

本科生：黄晓琳（15级），郑明文（16级），郭楠欣（17级）

研究助理：左柯

课题组计算设备

其他

课题组与德国于利希研究中心计算生物医药实验室长期合作，联合培养博士生与博士后，并支持优秀的硕士生、博士生和博士后赴德交流学习，欢迎有志从事计算化学生物学与药物化学研究的同学与我们联系。