表皮生长因子受体酪氨酸激酶抑制剂的药效团研究

根据一系列表皮生长因子受体酪氨酸激酶抑制剂的三维定量构效关系研究，得 到了该类抑制剂的药效团，研究结果与Novartis的药效团模型相当类似．药效团包 括一个氢键受体，一个氢键给体，一个疏水区和一个带有氯或溴原子药效团对于研 究表皮生长因子受体酪氨酸激酶抑制剂结构与活性的关系具有重要的意义．通过三 维数据库搜索可能会得到新的先导化合物．     

活性炭对丙烯酰胺单体水溶液的精制作用

活性炭对丙烯酰胺单体水溶液的精制作用李瑛＊孙文霞季鸿渐郭淑玲＊＊申花英＊＊（中国科学院长春应用化学研究所长春１３００２２）关键词丙烯酰胺，精制，活性炭１９９６－１２－１３收稿，１９９７－０６－１６修回国家“八五”攻关项目专题＊＊现在大庆油田管理局化...     

A comparative study of various computational approaches in calculating the structure of pyridoxal 5'-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment

Various computational approaches, using molecular mechanics (Amber), semiempirical (AM1), density functional (B3LYP), and various ONIOM methods, have been comparatively investigated for the structure of Escherichia coli NifS CsdB protein. The structure of the entire monomer containing 407 amino acid residues and 579 surrounding water molecules has been optimized. The full geometry optimization in the "active site-only" approach (including only active site atoms) has been found to give the largest root-mean-square (RMS) deviation from the X-ray structure; a much better agreement has been achieved by keeping the atoms leading to the backbones of some amino acids frozen in their positions in the X-ray structure. The best agreement has been attained by including the surrounding protein in the calculations using the two-layer ONIOM (B3LYP:Amber) approach. The results presented in this study conclusively demonstrate the importance of the protein/active-site interaction on the active-site structure of the enzyme. The present theoretical study represents the largest system studied at the ONIOM level to date, containing 7992 atoms, including 84 atoms in the QM region and rest in the MM region.     

Preparation and Characterization of Nanotitanium Dioxide Coating Film Doped with Fe^3＋ Ions on Porous Ceramic

The nanotitanium dioxide （TiO2） photocatalytic and porous ceramic filtering technique is one of the advanced methods to effectively treat organic wastewater. The TiO2 sol doped with Fe^3＋ ions was prepared by sol-gel processing. The influences of the process conditions of coating nanophotocatalytic material- Fe^3＋-TiO2 film on the surface of porous ceramic filter by dipping-lift method on the performance of porous ceramic filter were studied. The porous ceramic filters have two functions at the same time, filtration and photocatalytic degradation. The results of this study showed that the pH and viscosity of the sol, amount of Fe^3＋ ions doped as well as the coating times greatly affect the quality of coating film, the performance parameters and the photocatalytic activity of the porous ceramic filter. When the pH of the sol is 3-4, the viscosity is about 6 mPa.S, the amount of doped Fe^3＋ ions is about 2.0 g/L, the porous ceramic filter has been shown to have the best filtering performance and photocatalytic activity. In this condition, the porosity of porous ceramic is about 42.5%, the pore diameter is 8-10μm. The degradation of methyl-orange is 74.76% under lighting for 120 rain.     

改进的单纯形优化法用于混合稀土的同时测定

本文应用改进的单纯形优化法较好地弥补了目前在分析化学计量学中得到广泛应用的卡尔曼滤波法所存在的不足，交法应用于混合稀土的同时测定中，获得了满意的结果，结果准确度较卡尔滤波法的有显著的提高。     

Determination of trace elements in ambient aerosol samples

A microwave-assisted digestion procedure using HNO₃, HF, and H₂O₂ has been developed for analysis of elements in ambient particulate matter (PM). The samples are collected on cellulose filters and analyzed by inductively coupled plasma mass spectrometry (ICP-MS). The ICP-MS is calibrated with external standards, and recovery of analytes is tested with NIST SRM 1648 Urban Dust. This method has been used to quantify the airborne concentrations of a large number of elements, including Ag, As, Ba, Be, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, K, Li, Mg, Mn, Mo, Ni, Pb, Rb, Se, Sb, Sr, Ti, Tl, V, and Zn. For the majority of these elements, recovery of the NIST SRM is within 15% of the certified values.     

STUDIES OF MULTICOMPONENT COMPLEX OXIDE CATALYSTS FOR OXIDATIVE COUPLING OF METHANE VI.SURFACE BASICITY AND SURFACE ACTIVE OXYGEN SPECIES OF LiTi_xLa_(1-x)O_2 λ MULTICOMPONENT OXIDE CATALYSTS

The surface basicity of Ti-La-Li multicoinponent oxides has been investigated by means of CO2-TPD. The experiment results show that C2 (C2H6 C2H4) selectivity is related to surface basic strength. The surface active oxygen species have also been characterized by means of XPS, O2-TPD and so on. It has been indicated that C2 selectivity and CH4 conversion are correlated with lattice oxygen and the adsorbed oxygen on the surface of the catalyst respectively In the O2-TPD experiments, it has also been found that there are three kinds of oxygen species on the surface of the series catalvsts, which are a (100℃ 750℃) Among them α-oxvgen causes deep oxidation whileβand γ oxygen species are related to oxidalive coupling of methane (OCM).     

Synthesis of Naturally Occurring Pyrazine and Imidazole Alkaloids from Botryllus LeachiRID=”a”ID=”a”?Dedicated to Prof. G. M?rkl on the occasion of his 75th birthday

The synthesis of the naturally occurring and biologically active alkaloids 1 and 2, first isolated from the red ascidian Botryllus leachi by Duran et al. [1], is described and the structure proposed for Botryllazine B (1) is confirmed. The analytical data for 2-(p-hydroxybenzoyl)-4-(p-hydroxyphenyl)imidazole (2) are discussed and compared with the literature. With special emphasis of ¹H NMR data the tautomerism of aroylimidazolemethanones is described.     

The application of levulinic acid and 5-nitro-2-furylmethylene diacetate in the total synthesis of some novel biologically active (5-nitro-2-furyl)azomethines

Summary The syntheses andin vitro antibacterial and antifungal evaluation of certain (5-nitro-2-furyl)azomethines with different heterocyclic nuclei are described.

---

Die Anwendung von Lävulinsäure und 5-Nitro-2-furylmethylendiacetat in der Totalsynthese einiger neuer biologisch aktiver (5-Nitro-2-furyl)azomethine

Zusammenfassung Es wird die Synthese und diein-vitro-antibakterielle und antifungale Wirksamkeit für bestimmte (5-Nitro-2-furyl)azomethine mit verschiedenen heterocyclischen Kernen beschrieben.

     

Controlled-rate thermal analysis

Controlled-rate thermal analysis (CRTA) and differential scanning calorimetry (DSC) were used to investigate the adsorbed water layers and the surface properties of different commercial activated carbons. A simple method is proposed to obtain information on the properties of the adsorbed water film and the surface heterogeneity of the materials studied. This method utilizes TG mass loss and the first derivative of the DTG mass loss curves with respect to temperature and time, obtained during programmed liquid thermodesorption. The obtained TG mass loss curves, which reflect the energetic heterogeneity, consisted of steps and inflections which were associated with the mechanism of wetting of the solid surfaces. The heights of these steps and inflections depend on the adsorption capacity, the adsorption potential and the nature and number of the active centers of the carbon samples studied. The values of the total porosity and the surface phase capacity obtained by this method are in good agreement with those estimated on the basis of independent methods. The behaviour of water/carbon samples was studied by means of DSC at subambient and elevated temperatures. The experimental results provided novel data on the structural heterogeneity, the thermal stability of the water/carbon interface and its phase and structural transitions.Support from the Research Council of Kent State University (Ohio, USA) is acknowledged. The author is pleased to thank Drs M. Jaroniec, R. K. Gilpin, J. Choma and R. Dobrowolski for fruitful discussions and the active carbon samples.