104. L. Chen, J. Wu, W. Liu, Y. Lin, Y. Chen, C. Yuan, L. Jiang, P. Gao*, M. Huang*, P. Xu*, Aggregation-induced potentiation of photodynamic inactivation and its application in food preservation, Food Chemistry, 2026, 498, 147133.

103. P. Gao, X. Jiang, J. Li, J. Nicolas, T. Ha-Duong. Molecular Simulations of Polymer-based Drug Nanocarriers: From Physical and Structural Properties to Controlled Release. Advanced Healthcare Materials, 2025. doi: 10.1002/adhm.202503503.

102. Y. Zhang, L. Zhang, J. Wu, H. Zhang, L. Liu, P. Gao*, J. Li*. Hydrophobic Shielding Preserves Transmembrane Secondary Structure in the Gas Phase. Journal of Physical Chemistry Letters, 2025, 16, 12875–12881.

101. K. Kassegne, H. M. Shen, S. B. Chen, S. J. Xu, J. Li, B. Xu, K. W. Deitsch, Y. Wang, X. N. Zhou, J. H. Chen. A subset of Plasmodium falciparum RIFINs is linked to severe malaria risk reduction and engages LILRB1 through a conserved structural motif. eBioMedicine, 2025, 122, 106041.

100. M. Khan, X. Jiang, I. Ahmed, T. Zhang, X. Feng, P. Gao*, J. Li*. Drug repurposing and AI-driven discovery of tyrosinase inhibitors, emerging strategies for skin disorders: A review. International Journal of Biological Macromolecules, 2025, 334, 149073.

99. 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, 2025, 43, 3064-3075.

98. Y. Liu, S. Xie, K. Xu, R. Jiang, W. Liu, J. Li, Y. Jiang*, J. Li*. Effect of graphitic carbon nitride anisotropy on water transport performance: Insights from molecular dynamics simulations. Journal of Chemical Physics, 2025, 163, 184703.

97. J. Wu, X. Liao, S. Cao, W. Chen, L. Lin, R. Flaumenhaft, C. Yuan*, M. Huang*, J. Li*. Molecular Insights into the Dual Mechanism of Bepristat 2a on Protein Disulfide Isomerase (PDI) Activity. Journal of Physical Chemistry Letters, 2025, 16, 11861–11866.

96. Y. Liu, S. Xie, Z. Chen, J. Gao, K. Xu, P. Gao*, L. Jiang*, J. Li*. Microscopic insight into self-assembly of amphiphilic peptides: the influence of hydrophilic residues. Physical Chemistry Chemical Physics, 2025, 27, 21468–21476.

95. J. Shen*, Y. Zhang, Y. Jin, Z. Zhou, Y. Xu, W. Chang, J. Li, Z. Lin, H. Zeng*. Butterfly-Shaped Folding Synthons for Designing Superselective and Ultrapermeable Artificial Water Channels. Angewandte Chemie International Edition, 2025, 64, e202506341. 

94. T. Chen, Q. Lu, S. Zheng, J. Fu, J. Chen, L. Kang, J. Wu, J. Luo, J. Tong, S. Li, X. Li, S. Li, J. Li, S. Wang, Y. Feng, Z. Luo*, S. Ouyang*. Structure and mechanism of an actin-dependent bacterial phosphoryl AMPylase. Nature Chemical Biology, 2025. doi: 10.1038/s41589-025-01945-w.

93. H. Zhang, Z. Xie, S. Xie, J. Wu, M. Khan, P. Gao*, J. Li*. Targeting Urokinase-type plasminogen activator receptor (uPAR) in cancer therapy: Insights from the development of small-molecule inhibitors. Bioorganic Chemistry, 2025, 163, 108773.

92. 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, 2025, 36, 110401.
91. 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, 2025, 29, 1261-1274.

90. Y. Zhou, J. Wu, H. Lin, M. Song, L. Deng, Y. Mai, Z. Wang, N. Zeng, W. Zhang, Y. Liu, L. Jiang, C. Yuan, M. Huang*, J. Li*, P. Xu*. Modifying Antimicrobial Peptides with Albumin-Binding Molecules Enhances Membrane-Disrupting Efficacy by Modulating the Secondary Structure. Journal of Medicinal Chemistry, 2025, 68, 12, 12658–12674.

89. Y. Zhou, D. Wangm J. Wu, Y. Qi, M. Song, H. Yao, C. Liao, H. Lin, M. Huang, D. Zhuo, L. Jiang, C. Yuan, Y. Chen, M. Huang*, J. Li*, P. Xu*. Discovery of the low-hemorrhagic antithrombotic effect of montelukast by targeting FXIa in mice. Arteriosclerosis, Thrombosis, and Vascular Biology, 2025, 45, 4.

88. M. Khan, B. Zhangm H. Zhang, J. Wu, P. Gao, J. Li*. Ureases in nature: Multifaceted roles and implications for plant and human health - A review. International Journal of Biological Macromolecules, 2025, 306, 141702.

87. Y. Jiang, L. Li, X. Fang, T. Zeng, L. Su, Y. Liu, Y. Wu, J. Li, P. Lyu, Z. Lu, C. Lu*, H. Yang*. Self-assembling chemically modified siRNA nanorings for RNAi therapy and neuroprotection in Alzheimer’s disease. Science China: Chemistry, 2025, 68, 2552–2564.

86. R. Wang, H. Li, Z. Xie, P. Xu, C. Yuan, J. Li, R. Flaumenhaft*, M. Huang*, L. Jiang*. Development of a recombinant Ang1 variant with enhanced Tie2 binding and its application to attenuate sepsis in mice. Science Advances, 2025, 11, eads1796.

85. S. Liu*, Y. Chen, Z. Hu, B. Bai, X. Zhang, J. Li, N. Tang, B. Wang. Boronate affinity metal–organic frameworks molecularly imprinted membranes with hierarchical porous channels for the selective separation of naringin. Separation and Purification Technology, 2025, 357, 130185.

84. P. Gao, T. Ha-Duong*, J. Nicolas*, Coarse-Grained Model-Assisted Design of Polymer Prodrug Nanoparticles with Enhanced Cytotoxicity: A Combined Theoretical and Experimental Study. Angewandte Chemie International Edition, 2024, 63, e202316056.

83. N. Liu, P. Gao, H. Lu, L. Fang, J. Nicolas, T. Ha-Duong, J. Shen*. Polyfluoroalkyl Chain-Based Assemblies for Biomimetic Catalysis. Chemistry - A European Journal, 2024, 30, e202302669.

82. Q. Liu, J. Wu, M. Chen, J. Huang, B. Wang, J. Li*, Z. Zhao, F. Qi*. Unraveling the Molecular Determinants of Catalytic Efficiency and Substrate Specificity in l-Amino Acid Decarboxylases. Journal of Agricultural and Food Chemistry, 2024, 72, 26996.

81. 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.

80. 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.

79. 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.

78. 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.

77. 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.

76. 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.

75. 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.

74. 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.

73. 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.

72. 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 effects of diltiazem and glibenclamide targeting urokinase receptor. Journal of Medicinal Chemistry, 2023, 66, 5415. (Cover Story)

71. 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.

70. 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.

69. 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.

68. 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.

67. 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.

66. 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.

65. 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. 

64. 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.

63. 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.

62. 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.

61. 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.

60. 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.

59. 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.

58. 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.

57. 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.

56. 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.

55. 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.

54. P. Gao, J. Nicolas*, T. Ha-Duong*. Supramolecular Organization of Polymer Prodrug Nanoparticles Revealed by Coarse-Grained Simulations. Journal of the American Chemical Society, 2021, 143, 42, 17412–17423.

53. A. Molza, P. Gao, J. Jakpou, J. Nicolas, N. Tsapis*, T. Ha-Duong*. Simulations of the Upper Critical Solution Temperature Behavior of Poly(ornithine-co-citrulline)s Using MARTINI-Based Coarse-Grained Force Fields. Journal of Chemical Theory and Computation, 2021, 17, 4499-4511.

52. 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.

51. 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)

50. 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. 

49. 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.

48. 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.

47. 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.

46. 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.

45. 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.

44. 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.

43. 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.

42. 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.

41. 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.

40. P. Gao, Y. Si, P. Li, X. Sun, B. Liu, J. Shen*. A Fe-MOFs-based catalytic sensing system with high selectivity and sensitivity (J/OL). SCIENTIA SINICA Chimica, 2019, 49, 1114-1124.

39. 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.

38. 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.

37. 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.

36. 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.

35. 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.

34. 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.

33. 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.

32. 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.

31. 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.

30. 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.

29. 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.

28. P. Gao, X. Sun, B. Liu, H. Lian, X. Liu, J. Shen*. Cu MOF-based catalytic sensing for formaldehyde. Journal of Materials Chemistry C, 2018, 6, 8105-8114.

27. 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.

26. 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.

25. 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.

24. 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.

23. 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.

22. 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.

21. 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.

20. 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.

19. 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)

18. 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.

17. J. Shen, J. Wu, X. Sun, Z. Wu, P. Gao, L. Bin*. Formaldehyde sensing based on the catalytic reaction of β-HgS nanocrystals. Journal of Materials Chemistry C, 2017, 5, 3757-3764.

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.

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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.

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