| 代表性论文（2005年以来）： |
1. Hu, D.; Zhao, W.; Zhu, Y.; Ai, H.*; Kang, B.*, Bead-level characterization of early-stage amyloid β42 aggregates: nuclei and ionic concentration effects. Chemistry – A European Journal, 2017 Doi: 10.1002/chem.201702388 2. Dong, M.; Zhao, W.; Hu, D.; Ai, H*.; Kang, B.*, N-Terminus Binding Preference for Either Tanshinone or Analogue in Both Inhibition of Amyloid Aggregation and Disaggregation of Preformed Amyloid Fibrils—Toward Introducing a Kind of Novel Anti-Alzheimer Compounds. ACS Chem. Neurosci. 2017, 8 (7), 1577-1588. 3. Kang, B*.; Shi, H.; Wu, S.; Zhao, W.; Ai, H.*; Lee, J. Y.*, Revealing the importance of nitrogen doping site in enhancing the oxygen reduction reaction on β-graphyne. Carbon 2017, 123, 415-420. 4. Kang, B.; Ai, H.*; Lee, J. Y.*, Single-atom vacancy induced changes in electronic and magnetic properties of graphyne. Carbon 2017, 116, 113-119. 5. Dong, M.; Li, H.; Hu, D.; Zhao, W.; Zhu, X.; Ai, H*. Molecular Dynamics Study on the Inhibition Mechanisms of Drugs CQ1–3 for Alzheimer Amyloid-β40 Aggregation Induced by Cu2+. ACS Chemical Neuroscience 2016, 7 (5), 599-614. 6. Dong, M.; Paul, T. J.; Hoffmann, Z.; Chan, K.; Hu, D.; Ai, H.*; Prabhakar, R*. Structural and Material Properties of Amyloid Aβ40/42 Fibrils. ChemPhysChem 2016, 17 (16), 2558-2566. 7. Zhang, R.; Ai, H*.; Zhu, X.; Li, Q. Molecular Simulations of Human and Mouse Aβ1-16 at Different pH Values: Structural Characteristics toward Understanding Cu2+-Coordinated Amyloid Beta Spheres. ChemPhysChem 2016,17 (11), 1656-1668. 8. X. Zhu*,H. Ai*，Theoretical insightsinto the properties of amino acid ionic liquids in aqueous solution， J. Mol. Model., 2016,22(7),152(1-10). ---------------------------------------------------------------------------------------------------------------------------------------------- 1. H. Ai, D. Li, Y. Zhao, C. Zhang, Q. Li, J. Feng (2012) Effect of the methylation of uracil and/or glycine on their mutual interaction J. Mol. Model, 18, 791–802 2. J. Chen, H. Ai, Y. Zhao, J. Liu (2012) A Theoretical Prediction on the Ground-State Complexes Bound by Metal Ions to Thymine Base Isomers. J. Phys. Org. Chem 25, 126–131 3. H. Ai, C. Zhang, W. He, K. Chan, and Q. Li (2012) Solvation counteracts Coulombic repulsion in the binding of two cations to a model hexapeptide. J. Mol. Model, 18, 53–64 4. H. Liu, G. Li, H. Ai, J. Li,| Y. Bu (2011) Electronic Enhancement Effect of Copper Modification of Base Pairs on the Conductivity of DNA. J. Phys. Chem. C, 115, 22547–22556 5. L. Cao, H. Ai, L. Zheng, S. Wang, M. Zhou, J. Liu, C. Zhang (2011) Theoretical Study on the Interaction of Neutral and Charged Tin (n＝1–7) Clusters with One Oxygen Molecule, Int. J. Quantum. Chem., 111, 2416–2427 6. J. Chen, Z. Qi, A. Yang, H. Ai, (2011) Study on the stability of the complexes combined by Metal ions and adenine base isomers. Chem. J. Chinese U. 32(5): 1169-1174 7. Y. Zhao, H. Ai, J. Chen, A. Yang, Z. Qi. (2010) Stability of the Complexes Combined by Metal Ion (Na+, K+, Ca2+, Mg2+, Zn2+) and Guanine Isomers. Acta Phys. -Chim. Sin., 26(12): 3322-3328 8. L. Cao , H. Ai, L. Zheng, S. Wang, M. Zhou, J. Liu, C. Zhang. (2010) Theoretical study on the interaction of neutral and charged Tin (n = 1–7) clusters with one nitrogen molecule J. Mol. Struct. THEOCHEM 948, 65–70 9. D. Li and H. Ai (2009) Catalysis Effects of Water Molecules and of Charge on Intramolecular Proton Transfer of Uracil. J. Phys. Chem. B. 113, 11732–11742 10.Y. Wang, H. Ai (2009) Theoretical Insights into the Interaction Mechanism between Proteins and SWCNTs: Adsorptions of Tripeptides GXG on SWCNTs. J. Phys. Chem. B, 113, 9620–9627 11.Y.Li, H. Ai, Z. Qi, W. He, L. Zhang (2009) Stability Analysis of the Neutral Noble Gas Molecules FNgX and Their Anions FNgX- (Ng = He, Ar, Kr; X = O, S), Int. J. Quantum. Chem. 109,782-789 12.S. Xing , C. Zhang, H. Ai, Q. Zhao, Q. Zhang, D. Sun (2009) Theoretical study of the interactions of β-cyclodextrin with 2′-hydroxyl-5′-methoxyacetophone and two of its isomers. J. Mol. Liquids 146, 15–22 13.S. Xing, Q. Zhang, C. Zhang, Q. Zhao, H. Ai, D. Sun (2009) Isothermal Titration Calorimetry and Theoretical Studies on Host-guest Interaction of Ibuprofen with α-, β- and γ –Cyclodextrin. J. Sol. Chem 38, 531–543 14.H. Ai, A. Yang, Y. Li (2008) Theoretical Study on the Interactions between Zn2+ and Adenine Isomers in Aqueous Phase, Acta Phys. -Chim. Sin., 24, 1047-1052 15.S. Xing, C. Zhang, H. Ai, Q. Zhao, Q. Zhang, and D. Sun (2008) Theoretical Study on the interaction between Schemes of β-Cyclodextrin with acetovanillone. J. Theor. Comput. Chem.7,1-13 16.H. Ai, C. Zhang, Y. Li, L. Zhang (2007) Dependence of positive binding energies on side chains - A theoretical prediction on the origin of regular ordering for the amino acid residues in the selectivity filter. J. Phys. Chem. B. 111, 13786-13796 17.H. Ai, X. Peng, Y. Li, and C. Zhang (2007) Regulative Effect of Water Molecules on the Switches of Guanine-Cytosine (GC) Watson-Crick Pair ICCS 2007, Part II, LNCS 4488, pp. 327–330 18.H. Ai,Y. Li , C. zhang, J. Feng (2007) The binding-site dependence of binding energy in both metalated and protonated biglycine and triglycine peptides. Chem. Phys. 334, 64–76 19.H. Ai, Q. Li (2006) Concerted transfer and transfer direction of three protons in the protonated amino-acid dimers. Chem. Phys. 328, 197–204 20.H. Ai, Y. Bu, P. Li, and S. Yan (2005) The Peptide-Chain SizeDependence of positive dissociation Energy Effect in Metallized and Protonated polydentate Oligoglycine Peptides J. Chem. Phys. 123, 134307(1-7). 21.H. Ai, Y. Bu, C. Zhang and P. Li (2005) The regulatory roles of metal ions (M+/2+=Li+, Na+, K+, Be2+, Mg2+, Ca2+) and water molecules in stabilizing the zwitterionic form of glycine derivatives New. J. Chem. 29, 1540-1548 22.H. Ai, Y. Bu, P. Li, X. Hu, and Z. Chen (2005) Geometry and binding properties of different multiple-state glycine-Fe+/Fe2+ complexes. J. Phys.Org.Chem. 18, 26-34.
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