研究领域

对致老年痴呆症等疾病的蛋白分子的变性及能量模拟与调控 生物小分子（氨基酸、肽链、DNA碱基）在生物体内的作用机制及微观机理 大气分子致环境变化的机理探讨 纳米管状材料在生物体内的功能及应用模拟

计算化学是目前新兴并发展迅速的一个领域，已被科研、化学及制药工业广泛应用于解决各类复杂的化学和生物化学问题。该领域的研究主要凭借各种成熟的高级商业软件及包含的各类高精度的计算方法来处理化学及相关的各类问题，其中高性能计算机尤其是超算平台是不可缺少的。在我们课题组目前主要应用纯粹的量子力学(QM), 量子力学与分子力学的结合(QM/MM), 分子动力学(MD)模拟及分子的对接等方法和技术来处理生物分子（小分子如氨基酸、肽链，DNA碱基等，大分子如：与老年性阿尔茨海默症相关的淀粉样变性蛋白及相关的变异基因，相应的结构及变性机理，相关的药物作用机制、设计与开发）材料分子等问题。

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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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 H. Ai, Q. Li (2006) Concerted transfer and transfer direction of three protons in the protonated amino-acid dimers. Chem. Phys. 328, 197–204 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). 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 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.