A trinuclear palladium(II) complex containing N,S‐coordinating 2‐(benzylsulfanyl)anilinide and 1,3‐benzothiazole‐2‐thiolate ligands with a central square‐planar PdN4 motif

The reaction of dichlorido(cod)palladium(II) (cod = 1,5‐cyclooctadiene) with 2‐(benzylsulfanyl)aniline followed by heating in N,N‐dimethylformamide (DMF) produces the linear trinuclear Pd₃ complex bis(μ₂‐1,3‐benzothiazole‐2‐thiolato)bis[μ₂‐2‐(benzylsulfanyl)anilinido]dichloridotripalladium(II) N,N‐dimethylformamide disolvate, [Pd₃(C₇H₄NS₂)₂(C₁₃H₁₂NS)₂Cl₂]·2C₃H₇NO. The molecule has symmetry and a Pd...Pd separation of 3.2012 (4) Å. The outer Pd^II atoms have a square‐planar geometry formed by an N,S‐chelating 2‐(benzylsulfanyl)anilinide ligand, a chloride ligand and the thiolate S atom of a bridging 1,3‐benzothiazole‐2‐thiolate ligand, while the central Pd^II core shows an all N‐coordinated square‐planar geometry. The geometry is perfectly planar within the PdN₄ core and the N—Pd—N bond angles differ significantly [84.72 (15)° for the N atoms of ligands coordinated to the same outer Pd atom and 95.28 (15)° for the N atoms of ligands coordinated to different outer Pd atoms]. This trinuclear Pd₃ complex is the first example of one in which 1,3‐benzothiazole‐2‐thiolate ligands are only N‐coordinated to one Pd centre. The 1,3‐benzothiazole‐2‐thiolate ligands were formed in situ from 2‐(benzylsulfanyl)aniline.     

映射神经元前馈环网络基元中的随机共振和相干共振

采用映射神经元模型,通过数值模拟方法研究了由3个神经元组成的前馈环（Feed—Forward—Loop,FFL）网络基元中噪声对体系非线性动力学行为的影响．由3个神经元组成的前馈环网络基元,因神经元本身分为兴奋和抑制两种类型,共有8种不同的形式．通过对不同类型前馈环网络基元的数值模拟,在多种类型的前馈环中发现了随机共振及相干共振现象．在对不同前馈类型及不同耦合强度下的结果进行比较后,发现不同的前馈形式及耦合强度对体系的动力学行为有着非常重要的影响．     

Zirconium tetrachloride revisited

Zirconium tetrachloride, ZrCl₄, is a strategic material with wide‐ranging applications. Until now, only one crystallographic study on ZrCl₄ has been reported [Krebs (1970). Z. Anorg. Allg. Chem. 378 , 263–272] and that was more than 40 years ago. The compound used for the previous determination was prepared from ZrO₂ and Cl₂–CCl₄, and single‐crystal X‐ray diffraction (SCXRD) studies on ZrCl₄ obtained from Zr metal have not yet been reported. In this context, we prepared ZrCl₄ from the reaction of Zr metal and Cl₂ gas in a sealed tube and investigated its structure at 100, 150, 200, 250, and 300 K. At 300 K, the SCXRD analysis indicates that ZrCl₄ crystallizes in the orthorhombic space group Pca2₁ [a = 6.262 (9), b = 7.402 (11), c = 12.039 (17) Å, and V = 558.0 (14) ų] and consists of infinite zigzag chains of edge‐sharing ZrCl₆ octahedra. This chain motif is similar to that observed previously in ZrCl₄, but the structural parameters and space group differ. In the temperature range 100–300 K, no phase transformation was identified, while elongation of intra‐chain Zr…Zr [3.950 (1) Å at 100 K and 3.968 (5) Å at 300 K] and inter‐chain Cl…Cl [3.630 (3) Å at 100 K and 3.687 (9) Å at 300 K] distances occurred.     

预测新的生物胺受体配基结合位点

生物胺受体被认为是一类重要的药物靶标,用生物信息学手段寻找它的配基结合位点并分析其功能,对于药物设计具有重要的指导意义.从整体上结合可变性、疏水性和保守性构建了受体的2D螺旋横切面模型,预测出其可能的配基结合区Ⅰ、Ⅱ,其中TM3、TM4以及TM7在配基结合中起关键作用,E-Ⅱ环也参与了配基结合这一过程,这是对以往普遍认为只有TM参与配基结合的延伸.从局部上寻找了生物胺受体及其子受体的基序,提出了家族可变亚家族保守基序(motif)概念,即家族可变区中找到的亚家族保守的基序.最后结合整体与局部分析结果分析了各基序的功能,预测了行使配基结合功能的基序及其相应位点,结果证明与突变实验结果有很好的吻合度.     

Refolding of a Staphylokinase Variant Y1-Sak by Reverse Dilution

To develop more potent thrombolytic agents with fibrinolytic and antiplatelet aggregation activity, staphylokinase (Sak) variant Y1-Sak, a recombinant mutant of the Staphylococcus aureus protein Sak, was constructed. Y1-Sak formed an insoluble inclusion body when overexpressed in Escherichia coli strain JF1125. To obtain an optimized refolding process, dilution refolding was used to optimize refolding conditions. The results revealed that additive l-arginine and refolding temperature played critical roles in the refolding of Y1-Sak. Subsequently, two refolding methods, gel filtration and reverse dilution, were investigated to refold Y1-Sak. The results indicated that the fibrinolytic activity and recovery of Y1-Sak from gel filtration were lower than those from reverse dilution. Reverse dilution refolding successfully reduced the side reaction of refolding with the help of l-arginine, and the fibrinolytic activity and recovery of Y1-Sak were significantly improved. Functional analysis revealed that refolded Y1-Sak by reverse dilution possessed fibrinolytic and antiplatelet aggregation activities. Moreover, the immunogenicity of Y1-Sak was significantly reduced.     

Comparison of Si_n~+ and Ge_n~+(n=2―15) Cationic Structures

We designed and optimized a large number of the isomers of Si12+ at the level of density functional theory (DFT)-B3LYP/6-311++G(d) using the Gaussian 03 software package. An unambiguous structure of the Si12+ cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Gen+(n=2―15) clusters were determined by the all-electron PBE/DND method in DMol3 of the Material Studio Package, and compared with those of the corresponding Sin+ geometries. Most st...     

Diagnostic assessment of preparedness of level one sports science students for biomechanics modules

The primary objective of this study was to investigate the use of a diagnostic test to assess the prepardness of level one students for a sports biomechanics module. During their first week at university, a cohort of 108 students completed a diagnostic test at the end of their first lecture in sports biomechanics, with no prior notice. Upon completion of the 12-week module, the students sat the same diagnostic test, again with no prior notice. The results from the initial test were used to identify areas that required emphasis and additional resources during delivery of the module. The comparison of test results from the two sittings was used as a measure of the level of success of the module in increasing the level of student understanding. It is concluded that the design of a diagnostic test specific to a module can be used both to inform subsequent teaching and to assess success of teaching methods.