现代优化计算方法在蛋白质结构预测中的应用

现代优化计算方法在蛋白质结构预测中占有重要地位.简要地介绍了模拟退火算法,遗传算法,人工神经网络和图论算法在蛋白质结构预测中的应用.对国内外近年来应用这些算法,特别是在蛋白质构象搜索问题中,解决蛋白质结构预测的研究作了回顾,并分析、比较了这几种算法的效果和特点.     

Liquid phase oxidation of p-chlorotoluene to p-chlorobenzaldehyde over cobalt-doped mesoporous titania with a crystalline framework

Cobalt-doped mesoporous titania with a crystalline framework synthesized by surfactant templating method presented highly selective (99%) and reasonable conversion rate (49%) of catalytic oxidation of para-chlorotoluene to para-chlorobenzaldehyde in acetic acid using aqueous hydrogen peroxide as oxidant for the first time. Recycling of the catalyst indicates that the catalyst can be used a number of times without losing its activity to a greater extent. By contrast, cobalt-doped mesoporous titania without a crystalline structure and cobalt doped the commercial titania, Degussa P25 prepared by impregnation method with the similar concentration of cobalt were found inactive. The effects of catalyst concentration, reaction time, reaction temperature, and solvents on the performance of the catalyst were also investigated.     

A study of the effect of ZrO2 on the magnetic properties of FePt/ZrO2 multilayer

Fe_xPt_100−x(30 nm) and [Fe_xPt_100−x(3 nm)/ZrO₂]₁₀ (x = 37, 48, 57, 63, 69) films with different ZrO₂ content were prepared by RF magnetron sputtering technique, then were annealed at 550 °C for 30 min. This work investigates the effect of ZrO₂ doping on the microstructural evolution, magnetic properties, grain size, as well as the ordering kinetics of FePt alloy films. The as-deposited films behaved a disordered state, and the ordered L1₀ structure was obtained by post-annealing. The magnetic properties of the films are changed from soft magnetism to hard magnetism after annealing. The variation of the largest coercivities of [Fe_xPt_100−x/ZrO₂]₁₀ films with the Fe atomic percentage, x and differing amounts of ZrO₂ content reveals that as we increase the ZrO₂ content we must correspondingly increase the amount of Fe. This phenomenon suggests that the Zr or O atoms of ZrO₂ preferentially react with the Fe atoms of FePt alloy to form compounds. In addition, introducing the nonmagnetic ZrO₂ can reduce the intergrain exchange interactions of the FePt/ZrO₂ films, and the interactions are decreased as the ZrO₂ content increases, the dipole interactions are observed in FePt/ZrO₂ films as the ZrO₂ content is more than 15%.     

Nonvolatile photorefractive holographic recording in Sc:Ce:Cu:LiNbO3

In this paper experimental studies of nonvolatile photorefractive holographic recording in Ce:Cu:LiNbO₃ crystals doped with Sc(0,1,2,3 mol%) were carried out. The Sc:Ce:Cu:LiNbO₃ crystals were grown by the Czochralski method and oxidized in Nb₂O₅ powders. The nonvolatile holographic recording in Sc:Ce:Cu:LiNbO₃ crystals was realized by the two-photon fixed method. We found that the recording time of Sc:Ce:Cu:LiNbO₃ crystal became shorter with the increase of Sc doping concentration, especially doping with Sc(3 mol%), which exceeds the so-called threshold, and there was little loss of nonvolatile diffraction efficiencies between Sc(3 mol%):Ce:Cu:LiNbO₃ and Ce:Cu:LiNbO₃ crystals.     

稀土配合物Eu(asprin)_3phen发光特性的研究

将稀土配合物Eu(asprin)_3phen掺杂到导电聚合物PVK中,制成结构分别为ITO/PVK:RE配合物/LiF/AI(1),ITO/PVK:RE配合物/PBD/LiF/AI(2)的电致发光(EL)器件。发现二者的电致发光谱存在着较大的差别:在器件(1)中,来自Eu~(3 )的位于594nm(~5D_0→~7F_1)和614nm(~5D_0→~7F_2)处的发光强度大致相当,而在器件(2)中,EL主要来自Eu~(3 )位于614nm的发光,594nm处的发光很弱,与薄膜状态下的光致发光谱(PL)一致。并针对此现象进行了初步讨论。     

A New Cytotoxic Acetogenin from the Seeds of Annona squamosa

A New Annonaceous acetogenin,squamostolide(1),was isolated from the seeds of Annona squamosa.Its structure was elucidated based on spectroscopic methods and comparison with known compounds.It is the first example of Annonaceous acetogenin with each of the two ends of the aliphatic chain bearing a γ-lactone.Thenew compound exhibited cytotoxic activity in vitro against bel-7402 and CNE2 human tumor cell lines.     

F-H实验仪与光栅光谱仪连用观测253.7nm谱线

通过F-H实验仪和光栅光谱仪的连用，可实时观测汞原子从6s6s1So态激发到6s6sSP1态，退激时，辐射出能量为4．9eV的光量子，其波长为253．7nm．     

Duffing-van der Pol振子随机分岔的全局分析

应用广义胞映射方法研究了参激和外激共同作用的Duffing-van der Pol振子的随机分岔.以 系统参数通过某一临界值时，如果系统的随机吸引子或随机鞍的形态发生突然变化，则认为 系统发生随机分岔为定义，分析了参激强度和外激强度的变化对于随机分岔的影响.揭示了 随机分岔的发生主要是由于系统的随机吸引子与系统的随机鞍碰撞产生的.分析表明，广义 胞映射方法是分析随机分岔的有力工具，这种全局分析方法可以清晰地给出随机分岔的发生 和发展. 关键词： 随机分岔 全局分析 广义胞映射方法 随机吸引子 随机鞍     

Statistical theory for hydrogen bonding fluid system of A a D d type (I): The geometrical phase transition

The influence of hydrogen bonds on the physical and chemical properties of hydrogen bonding fluid system of A _a D _d type is investigated from two viewpoints by the principle of statistical mechanics. In detail, we proposed two new ways that can be used to obtain the equilibrium size distribution of the hydrogen bonding clusters, and derived the analytical expression of a relationship between the hydrogen bonding free energy and hydrogen bonding degree. For the nonlinear hydrogen bonding systems, it is shown that the sol-gel phase transition can take place under proper conditions, which is further proven to be a kind of geometrical phase transition rather than a thermodynamic one. Moreover, several problems associated with the geometrical phase transition and liquid-solid phase transition in nonlinear hydrogen bonding systems are discussed.     

新型AFM探针的制备及应用

采用熔拉 -腐蚀复合方法 ,将普通单模石英光纤制成直锥形光纤探针。利用自制工具将探针打弯 ,制成悬臂式光纤探针 ,在AFM上取得了较理想的测试结果。将自制光纤探针和商用硅材料探针获得的两种扫描图像进行了对比 ,分析了悬臂式光纤探针的特点