1. Interdisciplinary approaches utilizing chemical, physical, statistical and computer simulation basics to study advanced polymeric materials. Research is going to present fundamental understanding of the relationship among composition, processing, structure and performance of functional polymer materials and explore mechanisms at the molecular level. Strategies towards advanced materials in computer-aided rational design are under construction.
2. Principles in chemistry, physics, bioinformatics and computer simulation are integrated to study complexes made from proteins and bioactive compounds. Molecular mechanisms and semi-quantitative descriptions of the interaction, aggregation behavior, structure and bioactivities are of special interest. The goal is to develop functional food or nutriceutical formulas, which have the capability for health promotion and disease inhibition.

2013-present Professor, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
2010-2012 Postdoctoral Research Assistant, Rutgers University
2007-2010 Postdoctor, University of Kansas

1.             李云琦, 刘伦洋, 陈文多, & 安立佳 (2018) 材料基因组学的发展现状、研究思路与建议. 中国科学 : 化学 48(3):243-255.

2.             Zhang H, Xi S, Han Y, Liu L, Dong B, Zhang Z, Chen Q, Min W, Huang Q, Li Y, & Liu J (2018) Determine electrospun morphologies from the properties of protein-polymer solutions. Soft Matter 14:3455-3462.

3.             Shi C, Xi S, Han Y, Zhang H, Liu J, & Li Y (2018) Structure, rheology and electrospinning of zein and poly(ethylene oxide) in aqueous ethanol solutions. Chinese Chemical Letters 30(2):305-310.

4.             杨科成, 崔凤超, & 李云琦 (2018) 核糖核酸酶Sa表面水和尿素分子的分布和动力学行为的分子动力学模拟. 应用化学 35(10):1243-1248.

5.             Zheng J, Dai L, Li S, Shi C, Li Y, Zhang S, Yang H, & Sherazi TA (2018) A Simple Self-Cross-Linking Strategy for Double-Layered Proton Exchange Membranes with Improved Methanol Resistance and Good Electrochemical Properties for Passive Direct Methanol Fuel Cells. ACS Applied Energy Materials 1:941-947.

6.             Jiang X, Gao H, Zhang X, Pang J, Li Y, Li K, Wu Y, Li S, Zhu J, Wei Y, & Jiang L (2018) Highly-sensitive optical organic vapor sensor through polymeric swelling induced variation of fluorescent intensity. Nature Communications 9:3799.

7.             Zhang XZ, Cui FC, Chen HQ, Zhang TS, Yang KC, Wang YB, Jiang ZY, Rice KC, Watkins LR, Hutchinson MR, Li YQ, Peng YH, & Wang XH (2018) Dissecting the Innate Immune Recognition of Opioid Inactive Isomer (+)-Naltrexone Derived Toll-like Receptor 4 (TLR4) Antagonists. J Chem Inf Model 58(4):816-825.

8.             Tang H, Cui F, Liu L, & Li Y (2018) Insight into the Inhibitory Activities of Diverse Ligands for Tyrosinase Using Ligand- and Structure-based Approaches. Chinese Journal of Applied Chemistry 35 (7):788-794.

9.             Tang H, Cui F, Liu L, & Li Y (2018) Predictive models for tyrosinase inhibitors: Challenges from heterogeneous activity data determined by different experimental protocols. Computational biology and chemistry 73:79-84.

10.          Tang H, Cui F, Li H, Huang Q, & Li Y (2018) Understanding the inhibitory mechanism of tea polyphenols against tyrosinase using fluorescence spectroscopy, cyclic voltammetry, oximetry, and molecular simulations. RSC Advances 8(15):8310-8318.

11.          Qi Y, Cui F, He J, Cui L, Li Y, Dai Q, & Bai C (2018) Insight into performance of lactam-based Brønsted-acidic catalysts for Prins condensation and their self-separation in water. Molecular Catalysis 445(Supplement C):80-86.

12.          Liu L, Chen W, & Li Y (2018) A Statistical Study of Proton Conduction in Nafion®-based Composite Membranes: Prediction, Filler Selection and Fabrication Methods. J. Membr. Sci. 549(1):393-402.

13.          Xiao J, Shi C, Li Y, Pan Y, & Huang Q (2017) Pickering emulsions immobilized within hydrogel matrix with enhanced resistance against harsh processing conditions and sequential digestion. Food Hydrocolloids 62:35-42.

14.          Xiao J, Li Y, & Huang Q (2017) Application of Monte Carlo simulation in addressing key issues of complex coacervation formed by polyelectrolytes and oppositely charged colloids. Adv. Colloid Interface Sci. 239:31-45.

15.          Shi C, Tang H, Xiao J, Cui F, Yang K, Li J, Zhao Q, Huang Q, & Li Y (2017) Small-Angle X-ray Scattering Study of Protein Complexes with Tea Polyphenols. J. Agric. Food Chem. 65(3):656-665.

16.          Qi Y, Cui L, Dai Q, Li Y, & Bai C (2017) Assembly line synthesis of isoprene from formaldehyde and isobutene over SiO2-supported MoP catalysts with active deposited carbon. RSC Advances 7(59):37392-37401.

17.          Lu X, Zhang H, Li Y, & Huang Q (2017) Fabrication of milled cellulose particles-stabilized Pickering emulsions. Food Hydrocolloids 77:427-435.

18.          Li J, Wu J, Cui F, Zhao X, Li Y, Lin Y, Li Y, Hu J, & Ju Y (2017) A dual functional fluorescent sensor for human serum albumin and chitosan. Sensor. Actuat. B 243:831-837.

19.          Lan YQ, Wang L, Cao SF, Zhong YE, Li YQ, Cao Y, & Zhao LC (2017) Rational design of food-grade polyelectrolyte complex coacervate for encapsulation and enhanced oral delivery of oenothein B. Food Funct 8(11):4070-4080.

20.          Hu B, Li Y, Chen Q, Zhang Z, Shi C, & Li W (2017) Facile preparation of biocompatible polymer microgels with tunable properties and unique functions to solely stabilize high internal phase emulsions. Chem. Eng. J. 315(Supplement C):500-508.

21.          Dai Q, Zhang X, Hu Y, He J, Shi C, Li Y, & Bai C (2017) Regulation of the cis-1,4- and trans-1,4-Polybutadiene Multiblock Copolymers via Chain Shuttling Polymerization Using a Ternary Neodymium Organic Sulfonate Catalyst. Macromolecules 50(20):7887-7894.

22.          Chen W, Zhang K, Liu L, Chen J, Li Y, & An L (2017) Conformation and Dynamics of Individual Star in Shear Flow and Comparison with Linear and Ring Polymers. Macromolecules 50(3):1236-1244.

23.          Chen W, Cui F, Liu L, & Li Y (2017) Assembled Structures of Perfluorosulfonic Acid Ionomers Investigated by Anisotropic Modeling and Simulations. J. Phys. Chem. B 121(41):9718-9724.

24.          张晓铮, 张天舒, 崔凤超, 李云琦, 彭英华, & 王晓辉 (2016) 靶向Toll样受体4的小分子调节剂. 应用化学 33(8):876-886.

25.          Zhuang XY, Zhao B, Liu S, Song FR, Cui FC, Liu ZQ, & Li YQ (2016) Noncovalent Interactions between Superoxide Dismutase and Flavonoids Studied by Native Mass Spectrometry Combined with Molecular Simulations. (Translated from English) Anal Chem 88(23):11720-11726.

26.          Zhang S, Cui F, Cao Y, & Li Y (2016) Sequence identification, structure prediction and validation of tannase from Aspergillusniger N5-5. Chinese Chem. Lett. 27:1087-1090.

27.          Zhang F, Ma JZ, Xu QN, Zhou JH, Simion D, Carmen G, Wang J, & Li YQ (2016) Hollow Casein-Based Polymeric Nanospheres for Opaque Coatings. (Translated from English) Acs Appl Mater Inter 8(18):11739-11748.

28.          Yang KC, Rozycki B, Cui FC, Shi C, Chen WD, & Li YQ (2016) Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations. (Translated from English) PLoS One 11(5):e0156043.

29.          Xiao J, Shi C, Zheng HJ, Shi Z, Jiang D, Li YQ, & Huang QR (2016) Kafirin Protein Based Electrospun Fibers with Tunable Mechanical Property, Wettability, and Release Profile. (Translated from English) J. Agric. Food Chem. 64(16):3226-3233.

30.          Xiao J, Shi C, Zhang L, Li Y, Qi J, Wang Y, & Huang Q (2016) Multilevel structural responses of β-conglycinin and glycinin under acidic or alkaline heat treatment. Food Res. Intern. 89, Part 1:540-548.

31.          Xiao J, Li Y, & Huang Q (2016) Recent advances on food-grade particles stabilized Pickering emulsions: fabrication, characterization and research trends. Trends Food Sci. Tech. 55:48-60.

32.          Liu L, Chen W, & Li Y (2016) An overview of the proton conductivity of nafion membranes through a statistical analysis. J. Membr. Sci. 504:1-9.

33.          Li Y, Chen W, & Liu L (2016) Explore the structure and proton conductivity of Nafion® membranes using simulation and statistical approaches. 2016 12th Korea-China Bilateral Symposium on Polymer Materials.

34.          Li M, Cui F, Li Y, Tao Y, & Wang X (2016) Crystalline Regio-/Stereoregular Glycine-Bearing Polymers from ROMP: Effect of Microstructures on Materials Performances. Macromolecules 49:9415-9424.

35.          Cui F, Liu L, Tang H, Yang K, & Li Y (2016) Construction of explicit models to correlate the structure and the inhibitory activity of aldose reductase: Flavonoids and sulfonyl-pyridazinones as inhibitors. Chem. Biol. Drug Des. 89(4):482-491.

36.          Chen WD, Zhu YL, Cui FC, Liu LY, Sun ZY, Chen JZ, & Li YQ (2016) GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential. (Translated from English) PLoS One 11(3):e0151704.

37.          Xiao J, Li YQ, Li J, Gonzalez AP, Xia QY, & Huang QR (2015) Structure, Morphology, and Assembly Behavior of Kafirin. (Translated from English) J. Agric. Food Chem. 63(1):216-224.

38.          Xia SQ, Li YQ, Zhao Q, Li J, Xia QY, Zhang XM, & Huang QR (2015) Probing Conformational Change of Bovine Serum Albumin-Dextran Conjugates under Controlled Dry Heating. (Translated from English) J. Agric. Food Chem. 63(16):4080-4086.

39.          Xia S, Li Y, Xia Q, Zhang X, & Huang Q (2015) Glycosylation of bovine serum albumin via Maillard reaction prevents epigallocatechin-3-gallate-induced protein aggregation. Food Hydrocolloids 43(0):228-235.

40.          Tao YH, Chen XY, Jia F, Wang SX, Xiao CS, Cui FC, Li YQ, Bian Z, Chen XS, & Wang XH (2015) New chemosynthetic route to linear epsilon-poly-lysine. (Translated from English) Chem Sci 6(11):6385-6391.

41.          Shi C & Li Y (2015) Progress on the Application of Small-angle X-ray Scattering in the Study of Protein and Protein Complexes. Acta Polymerica Sinica 8:871-883.

42.          Li Y & Huang Q (2015) Protein–polysaccharide complexes for effective delivery of bioactive functional food ingredients. Nanotechnology and Functional Foods, eds Sabliov CM, Chen H, & Yada RY (John Wiley & Sons, Ltd), pp 224-246.

43.          Hu B, Cui F, Yin F, Zeng X, Sun Y, & Li Y (2015) Caffeoylquinic acids competitively inhibit pancreatic lipase through binding to the catalytic triad. Int. J. Bio. Macromol. 80:529-535.

44.          He Q, Xu T, Qian H, Zheng J, Shi C, Li Y, & Zhang S (2015) Enhanced proton conductivity of sulfonated poly(p-phenylene-co-aryl ether ketone) proton exchange membranes with controlled microblock structure. J. Power Sources 278(0):590-598.

45.          Guan X, Hu X, Cui F, Li Y, Jing X, & Xie Z (2015) EGFP-Based Protein Nanoparticles with Cell-Penetrating Peptide for Efficient siRNA Delivery. Macromol. Biosci. 15:1484-1489.

46.          Cui F, Yang K, & Li Y (2015) Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation. PLoS One 10(5):e0125848.

47.          Chen W, Zhao H, Liu L, Chen J, Li Y, & An L (2015) Effects of Excluded Volume and Hydrodynamic Interaction on the Deformation, Orientation and Motion of Ring Polymers in Shear Flow. Soft Matter 11:5265-5273.

48.          Chen W, Li Y, Zhao H, Liu L, Chen J, & An L (2015) Conformations and dynamics of single flexible ring polymers in simple shear flow. Polymer 64(0):93-99.

49.          Li Y, Zhao Q, & Huang Q (2014) Understanding complex coacervation in serum albumin and pectin mixtures using a combination of the Boltzmann equation and Monte Carlo simulation. Carbohydr. Polym. 101(0):544-553.

50.          Li Y, An L, & Huang Q (2014) Replica Exchange Monte Carlo Simulation of Human Serum Albumin–Catechin Complexes. J. Phys. Chem. B 118(35):10362-10372.

51.          Duan XZ, Zhang R, Li YQ, Yang YB, Shi TF, An LJ, & Huang QR (2014) Effect of polyelectrolyte adsorption on lateral distribution and dynamics of anionic lipids: a Monte Carlo study of a coarse-grain model. (Translated from English) Eur. Biophys. J. 43(8-9):377-391.

52.          Duan XZ, Li YQ, Zhang R, Shi TF, An LJ, & Huang QR (2014) Compositional redistribution and dynamic heterogeneity in mixed lipid membrane induced by polyelectrolyte adsorption: Effects of chain rigidity. (Translated from English) Eur. Biophys. J. E 37(8):71.

53.          Li Y & Huang Q (2013) Influence of Protein Self-Association on Complex Coacervation with Polysaccharide: A Monte Carlo Study. J. Phys. Chem. B 117(9):2615-2624.

54.          Li J, Li Y, Lee T-C, & Huang Q (2013) Structure and Physical Properties of Zein/Pluronic F127 Composite Films. J. Agric. Food Chem. 61(6):1309-1318.

55.          Duan X, Zhang R, Li Y, Shi T, An L, & Huang Q (2013) Monte Carlo Study of Polyelectrolyte Adsorption on Mixed Lipid Membrane. J. Phys. Chem. B 117(4):989-1002.

56.          Duan X, Li Y, Zhang R, Shi T, An L, & Huang Q (2013) Regulation of anionic lipids in binary membrane upon the adsorption of polyelectrolyte: A Monte Carlo simulation. AIP Adv. 3:062128.

57.          Duan X, Li Y, Shi T, Huang Q, & An L (2013) Mutation induced structural variation in membrane proteins. (Translated from English) Chem Res Chinese U 29(5):1016-1021.

58.          Li Y, Zhang J, Tai D, Russell Middaugh C, Zhang Y, & Fang J (2012) Prots: A fragment based protein thermo-stability potential. Proteins 80(1):81-92.

59.          Li Y, Shi T, An L, & Huang Q (2012) Monte Carlo Simulation on Complex Formation of Proteins and Polysaccharides. J. Phys. Chem. B 116(10):3045-3053.

60.          Li Y, Li J, Xia Q, Zhang B, Wang Q, & Huang Q (2012) Understanding the Dissolution of α-Zein in Aqueous Ethanol and Acetic Acid Solutions. J. Phys. Chem. B 116(39):12057-12064.

61.          Li Y & Huang Q (2012) Understanding the pathway and driving force of protein/polysaccharide complex coacervation through computer simulations. in 243rd American Chemical Society National Meeting (San Diego).

62.          Li Y & Fang J (2012) PROTS-RF: A Robust Model for Predicting Mutation-Induced Protein Stability Changes. PLoS One 7(10):e47247.

63.          Fang J, Li Y, & Middaugh CR (2012) METHODS AND SYSTEMS FOR DESIGNING STABLE PROTEINS US Patent 20120265513

64.          Li Y, Xia Q, Shi K, & Huang Q (2011) Scaling Behaviors of α-Zein in Acetic Acid Solutions. J. Phys. Chem. B 115(32):9695-9702.

65.          Li Y, Fang Y, & Fang J (2011) Predicting residue-residue contacts using random forest models. Bioinformatics 27(24):3379-3384.

66.          Li Y, Middaugh CR, & Fang J (2010) A novel scoring function for discriminating hyperthermophilic and mesophilic proteins with application to predicting relative thermostability of protein mutants. BMC Bioinformatics 11(1):62.

67.          Li Y & Fang J (2010) Distance-dependent statistical potentials for discriminating thermophilic and mesophilic proteins. Biochem. Biophys. Res. Commun. 396(3):736-741.

68.          Li Y & Zhang Y (2009) REMO: A new protocol to refine full atomic protein models from C-alpha traces by optimizing hydrogen-bonding networks. Proteins 76(3):665-676.

69.          Li Y, Roy A, & Zhang Y (2009) HAAD: A Quick Algorithm for Accurate Prediction of Hydrogen Atoms in Protein Structures. PLoS One 4(8):e6701.

70.          Song J, Shi T, Li Y, Chen J, & An L (2008) Rigidity effect on phase behavior of symmetric ABA triblock copolymers: A Monte Carlo simulation. J. Chem. Phys. 129(5):054906.

71.          Li Y, Lee J, Lal J, An L, & Huang Q (2008) Effects of pH on the Interactions and Conformation of Bovine Serum Albumin: Comparison between Chemical Force Microscopy and Small-Angle Neutron Scattering. J. Phys. Chem. B 112(12):3797-3806.

72.          Zhu Y, Ma Z, Li Y, Cui J, & Jiang W (2007) Monte Carlo simulation of the compatibility of graft copolymer compatibilized two incompatible homopolymer blends: Effect of graft structure. J. Appl. Polym. Sci. 105(3):1591-1596.

73.          Wang X, Li Y, Wang YW, Lal J, & Huang Q (2007) Microstructure of beta-lactoglobulin/pectin coacervates studied by small-angle neutron scattering. J. Phys. Chem. B 111(3):515-520.

74.          Song J, Li Y, Huang Q, Shi T, & An L (2007) Monte Carlo simulation on symmetric ABA/AB copolymer blends in confined thin films. J. Chem. Phys. 127(9):094903.

75.          Li Y, Shi T, An L, Lee J, Wang X, & Huang Q (2007) Effects of polar group saturation on physical gelation of amphiphilic polymer solutions. J. Phys. Chem. B 111(42):12081-12087.

76.          Li Y, Shi T, Sun Z, An L, & Huang Q (2006) Investigation of sol-gel transition in pluronic F127/D2O solutions using a combination of small-angle neutron scattering and Monte Carlo simulation. J. Phys. Chem. B 110(51):26424-26429.

77.          Li Y, Huang Q, Shi T, & An L (2006) How does solvent molecular size affect the microscopic structure in polymer solutions? J. Chem. Phys. 125(4):044902.

78.          Li Y, Huang Q, Shi T, & An L (2006) Effects of chain flexibility on polymer conformation in dilute solution studied by lattice Monte Carlo simulation. J. Phys. Chem. B 110(46):23502-23506.

79.          Liao Y, Su Z, Ye X, Li Y, You J, Shi T, & An L (2005) Kinetics of Surface Phase Separation for PMMA/SAN Thin Films Studied by in Situ Atomic Force Microscopy. Macromolecules 38(2):211-215.

80.          Li Y, Sun Z, Su Z, Shi T, & An L (2005) The effect of solvent size on physical gelation in triblock copolymer solutions. J. Chem. Phys. 122(19):194909.

81.          Li Y, Sun Z, Shi T, & An L (2004) Conformation studies on sol-gel transition in triblock copolymer solutions. J. Chem. Phys. 121(2):1133-1140.

fundemental understanding of advanced polymeric materials
advanced membrane separation technique

QSAR for protein complexes

已指导学生

刘伦洋  硕士研究生  085216-化学工程  

汤海峰  博士研究生  070304-物理化学  

杨科成  博士研究生  070304-物理化学  

现指导学生

韩迎春  硕士研究生  070304-物理化学  

刘婷丽  硕士研究生  070304-物理化学  

刘伦洋  博士研究生  070304-物理化学