姓    名：	李金宇
	性    别：	男
	职    称：	教授（博士生导师）
	学    历：	博士
	职    务：
	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、化学生物学、药学、生物物理、计算生物背景博士后，招收2025级药理学、物理化学硕士研究生，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

2022 - 至今	皇冠国际体育app	院长助理
	生物药光动力治疗技术国地联合工程研究中心	副主任
2016 - 至今	皇冠国际体育app	教授
	生物药光动力治疗技术国地联合工程研究中心	课题组长
2015 - 2016	德国于利希研究中心/亚琛工业大学医学院	博士后
2011 - 2015	德国亚琛工业大学医学院	生物学博士
2010 - 2011	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 - 2010	南京工业大学	化学工程硕士
2003 - 2007	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。

社会兼职

国家自然科学基金（青年、面上、地区、国际重点等项目）通讯评审专家

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

中国水利电力医学科学技术学会创新医药分会第一届理事

Discover Molecules期刊编委

Molecules期刊Special Issue：Lead Compounds Discovery and Antitumor Drug Design客座编辑

厦门鸿石资本创投基金专家委员会委员

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

79. G. Yang, L. Zhang, S. Xie, J. Wu, M. Khan, Y. Zhang*, L. Liu*, J. Li*. Protonation state-induced unfolding of protein secondary structure in the gas phase. Journal of Physical Chemistry Letters, 2024, 15, 9374.

78. X. Xu, G. Yang, Z. Zheng, C. Wenthur, J. Li*, G. Li*. The sheet-to-helix transition is a potential gas-phase unfolding pathway for a multidomain protein CRM197. Chinese Chemical Letters, 2024, doi: 10.1016/j.cclet.2024.110401.

77. Y. Jia, Y. Liu, Y. Wang, J. Li*, G. Li*. Sialylation-induced stabilization of dynamic glycoprotein conformations unveiled by time-aligned parallel unfolding and glycan release mass spectrometry. Chemical Science, 2024, 15, 14431.

76. Q. Zhu, L. Du, J. Wu, J. Li*, Z. Lin*. Walrycin B, as a novel separase inhibitor, exerts potent anticancer efficacy in a mouse xenograft model. Biochemical Pharmacology, 2024, 229, 116502.

75. S. Xie, Y. Zhou, H. Zhu, X. Xu, H. Zhang, C. Yuan, M. Huang, P. Xu, J. Li*, Y. Liu*. Interface-driven structural evolution on diltiazem as novel uPAR inhibitors: from in silico design to in vitro evaluation. Molecular Diversity, 2024, doi: 10.1007/s11030-024-10908-7.

74. H. Lin, M. Xu, L. Jiang, C. Yuan, C. Jiang*, M. Huang*, J. Li*, P. Xu*. Water-medicated specifically targeting the S1 pockets among serine proteases using an arginine analogue. Bioorganic Chemistry, 2024, 152, 107734.

73. J. Fu, S. Li, H. Guan, C. Li, Y. Zhao, T. Chen, S. Cao, J. Li, X. Liu*, L. Song*, S. Ouyang*, Z. Luo*. Legionella maintains host cell ubiquitin homeostasis by effectors with unique catalytic mechanisms. Nature Communications, 2024, 15, 5953.

72. X. Zhen, X. Xu, L. Ye, S. Xie, Z. Huang, S. Yang, Y. Wang, J. Li*, F. Long*, S. Ouyang*. Structural basis of antiphage immunity generated by a prokaryotic Argonauteassociated SPARSA system. Nature Communications, 2024, 15, 450.

71. Y. Liu, Y. Zou, H. Zhu, S. Xie, J. Wu, J. Li*, J. Li*. Effect of inhomogeneous structure on the water desalination performance of graphitic carbon nitride nanochannels: A molecular dynamics study. Journal of Molecular Liquids, 2024, 396, 123953.

70. R. Zhao, J. Wu, L. Tong, J. Li, Y. Lu, J. Shao*. Multifunctional metal-coordinated Co-assembled carrier-free nanoplatform based on dual-drugs for ferroptosis-mediated cocktail therapy of hepatocellular carcinoma growth and metastasis. Journal of Colloid and Interface Science, 2024, 660, 257.

69. S. Xie, G. Yang, J. Wu, L. Jiang, C. Yuan, P. Xu, M. Huang, Y. Liu*, J. Li*. In silico screening of natural products as uPAR inhibitors via multiple structure-based docking and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, 2024, doi: 10.1080/07391102.2023.2295386.

68. S. Xie, S. Cao, J. Wu, Z. Xie, Y. Liu, W. Fu, Q. Zhao, L. Liu, L. Yang, J. Li*. In silico-based screening of natural products as potential inhibitors of SARS-CoV-2 macrodomain 1. Journal of Biomolecular Structure and Dynamics, 2024, 42, 5229.

67. Y. Zhou, M. Song, D. Xie, S. Yan, S. Xie, M. Cai, H. Li, L. Shang, L. Jiang, C. Yuan, M. Huang*, J. Li*, P. Xu*. Structual dynamics-driven discovery of anticancer and antimetastatic effets of diltiazem and glibenclamide targeting urokinase receptor. Journal of Medicinal Chemistry,2023, 66, 5415. (Cover Story)

66. Y. Liu, M. Song, J. Wu, S. Xie, Y. Zhou, L. Liu, M. Huang, L. Jiang*, P. Xu*, J. Li*. Exploring the mechanism of photosensitizer conjugation on membrane perturbation of antimicrobial peptide: A multiscale molecular simulation study. International Journal of Biological Macromolecules, 2023, 247, 125698.

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

64. H. Wang, Y. Jiang, Y. Liu, X. Zhu, Y. Liu, M. Chen, T. Zeng, Z. Chen, J. Li, C. Lu*, H. Yang*. 2'-Fluoro-substituted DNA-induced self-assembly strategy for engineering hybrid nanospheres. Chemical Engineering Journal, 2023, 471, 144411.

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, 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.

61. 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.

60. 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. 

59. 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.

58. 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.

57. 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.

56. 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, 2022, 196, 1076.

55. 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.

54. 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.

53. 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.

52. 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.

51. 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.

50. 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.

49. 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.

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. (#contributed equally)

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

2024 学院青年五四奖章

2024 学院优秀博士学位论文指导教师

2023 第十八届“挑战杯”全国大学生学术科技作品竞赛特等奖项目《基于结构和计算模型的新冠病毒分子进化模式研究》指导教师

2023 学院优秀博士学位论文指导教师

2023 学院陈偆奖教金

2019 学院杨洪耀奖教金

2019 福建省自然科学基金杰出青年

2015 福建省闽江学者特聘教授

2015 学院旗山学者

2010 欧盟委员会伊拉斯莫斯奖学金

课题组成员

 

博士后：Dr. Majid Khan

博士生：吴矩洪（22级），张勇奇（23级），张瀚（24级）

硕士生：张博（22级），谢芷诺（22级），张澜濞（22级），梁田（23级），江鑫（23级），孙杰辉（24级），陈琬君（24级），蔡经杰（24级），王娇（24级）

本科生：蔡丰泽（22级嘉锡拔尖班，化学拔尖人才创新训练项目负责人）

高中生：李彩畅（中国科协英才计划，福州三中），吴法（中国科协英才计划，福州一中）

已离组工作人员与毕业研究生：

左柯（19年离组研究助理，德国亚琛工业大学博士、重庆文理学院药学院）

柳林（21年出站博士后，福建农林大学生命科学学院讲师）

赵倩倩（22年出站博士后，入选中德博士后交流项目，重庆医科大学药学院副教授）

宋美如（21届博士生，河南省科学院助理研究员）

刘以畅（21届博士生，南通大学药学院讲师）

黄坤山（22届博士生，福建公务员）

陈亚玉（18届硕士生，福建中学教师）

谢道情（19届硕士生，上海生物医药公司）

董昕（20届硕士生，复旦大学博士生）

黄宇超（20届硕士生，福建电子材料公司）

齐迎迎（20届硕士生，河南能源材料公司）

程子微（21届硕士生，湖北公务员）

刘格（21届硕士生，湖北电子材料公司）

傅薇（21届硕士生，福建中学教师）

蔡美芹（22届硕士生，福建电子材料公司）

姚惠乔（22届硕士生，浙江生物医药公司）

魏婕（23届硕士生，福建中学教师）

谢嵩（23届硕士生，德国亚琛工业大学博士生）

杨贵茜（24届硕士生，广东知识产权公司）

曹守静（24届硕士生，山东高职学校）

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。