Hamiltonian cycles in 1-tough graphs

For a graphG, let ₃ = min{ _i=1 ³ d(u_i): {u₁, u₂, u₃} is an independent set ofG} and = min{ _i=1 ³ d(u_i) – is an independent set ofG}. In this paper, we shall prove the following result: LetG be a 1-tough graph withn vertices such that ₃ n and – 4. ThenG is hamiltonian. This generalizes a result of Fassbender [2], a result of Flandrin, Jung and Li [3] and a result of Jung [5].Supported in part by das promotionsstipendium nach dem NaFöG and the Post-Doctoral Foundation of China.     

SYNTHESIS OF SODALITE BY DRY POWDER METHOD

用新颖的干粉方法合成系列沸石的研究已从五元环沸石延伸到具有四元环和六元环的方钠石。本研究运用干粉方法在Ｎａ２Ｏ－ＳｉＯ２－Ａｌ２Ｏ３混合物中分别以乙醇胺和乙二胺－氟化物为模板，合成出了方钠石。有机模板剂以吸附态模板方式进入体系。用ＸＲＤ数据、扫描电镜图及红外光谱测试结果对实验产品做了表征。结果表明，干粉体系制备的方钠石的晶胞参数小于水热体系和非水体系合成的方钠石的相应值。而以乙醇胺为模板制备的方钠石与以乙二胺－氟化物为模板的样品比较，后者具有较快的晶化速度、较小的晶胞体积和晶粒     

Synthesis and structure characterization of a novel series of N-alkylphthalimidylaminocarbonylmethoxylcalix [4] arenes

A novel series of N-alkylphthalimidylaminocarbonylmethoxylcalix[4]arenes with the reaction between 4-(N-bromoacetyla- mino)-phthalimide derivatives and calix[4]arene has been synthesized and structurally characterized by IR,~1HNMR and MS.From their analysis data,it was found that compounds 7a-7d adopted a cone conformation.     

A NEW PROBE FOR IDENTIFYING PROPERTIES OF SUPPORTED METAL AND METAL OXIDE CATALYSTS

A novel molecular probe for identifying properties of supported transitionmetals and metal oxides catalysts was established.The catalytic mechanism oftransition metals was proposed.     

GABAA五种亚型受体与BZ配基的3D-QSAR研究

GABAA受体是中枢神经系统内重要的抑制性受体,有广泛的神经生理活性.由于镇静/抗惊厥药物在临床上的广泛应用,使得其中苯并二氮杂作用位点尤为重要.我们用比较分子场法(CoMFA)对一系列咪唑苯并二氮杂类化合物（BZ）与五种重组受体亚型的亲和力进行了结构活性关系研究,得到的一组模型都有较高的交叉验证系数.并在此基础上,建立了非交叉验证的一组PLS模型.用该组模型对随机选择的6个化合物组成的测试集进行了预测,都得到了相当满意的结果,表明所建立的一组模型具有良好的预测能力.本研究对于设计高亲和力的BZ受体的配基和研究GABAA受体的模型有指导意义.     

Na-β氧化铝/NaOH水溶液界面电势的测定

测定了Na-β氧化铝管在NaOH、NaOH-KOH、NaOH-(CH_3)_4NOH以及NaOH-NaCl四种溶液的浓差电池体系中的电动势, 求得Na-β氧化铝与NaOH水溶液之间的界面电势Δφ。结果表明: 在NaOH、NaOH-NaCl水溶液中, Δφ与loga_2(Na~+)/a_1(Na~+)之间的关系服从Nernst公式; K~+离子的存在影响Δφ值, 而OH~-、(CH_3)_4N~+贴无影响。探讨了用β氧化铝在高浓碱性Na~+水溶液中做Na~+离子选择性电极的可能性。     

Pose scoring by NMR

Recently, we have developed a fast approach to calculate NMR chemical shifts using the divide and conquer method at the semiempirical level. To demonstrate the utility of this approach for characterizing protein-ligand interactions, we used the deviation of calculated chemical shift perturbations from experiment to determine the orientation of a ligand (GPI-1046) in the binding pocket of the FK506 binding protein (FKBP12). Moreover, we were able to select the native state of the ligand from a collection of decoy poses. A key hydrogen bond between O1 and HN in Ile56 was also identified. Our results suggest that ligand-induced chemical shift perturbations can be used to refine protein/ligand structures.     

气相二茂铁双电荷离子的动能谱研究

The unimolecular charge separation reactions of the doubly charged ions FeC_(10)H_(10)~(2+)、FeC_(10)H_9~(2+)、FeC_(10)H_8~(2+) produced in the ion source by electron impact from ferrocene have been studied using Mass analyzed Ion Kinetic Energy Spectrometry (MIKES) technique. From the values of the kinetic energy releases (T), the intercharge distances (R) of the exploding doubly charged ions in their transition structures have been estimated and some structural informations about the transition states can be obtained. The collision induced reactions of the FeC_(10)H_(10)~(2+) ion with Ar have been studied using MIKES, we postulate a new type of continuing reaction which may be "collisional charge separation induced dissociation".     

C28X4（X=H,Cl）,CX4（X=H,Cl）的结构和电子光谱的理论研究

用ＩＮＤＯ法对Ｃ２８Ｘ４（Ｘ＝Ｈ，Ｃｌ）和ＣＸ４（Ｘ＝Ｈ，Ｃｌ）进行几何构型优化，得到Ｔｄ对称性的构型Ｃ２８Ｘ４有４种键、４种不等同原子，基态为稳定的闭壳层分子，以此构型为基础计算了上述分子的电子光谱，并预测Ｃ２８Ｘ４的电子光谱。     

The study of terbium generated bacterirhodopsin

The localization of Terbium (Tb³⁺) cations binding to deionized bacteriorhodopsin (bR) has been studied by using spectroscopic methods. It was found that adding Tb³⁺ cations to deionized bR affects the fluorescence lifetimes of tryptophan (Trp) in bR, the wavelength of fluorescence peak shifts “blue” and the peak value of fluorescence decreases. It was also found that adding one Tb³⁺ cation to deionized bR can restore the purple state from its blue state obviously. The measurements of absorbance, fluorescence and lifetime of fluorescence also show that when more than three Tb³⁺ cations are added, no further changes can be found. It is suggested that one Tb³⁺ specific binding site for the color-controlling is located on the exterior of the bR trimer structure to negatively charged lipids near Trp-10 and Trp-12. Three Tb³⁺ cations binding per bR is needed for the regenerated bR.