基于几何不变量的蛋白质三维分子结构比对

为了解决蛋白质三维结构比对需要处理大量的旋转、平移变换，直接用动态规划将变得十分繁琐这一问题，在保留蛋白质空间结构属性特征的基础上，对蛋白质三维数据进行了预先的处理．通过计算蛋白质结构在旋转和平移下的几何不变量，将蛋白质的三维结构坐标变换为具有旋转、平移不变性的一维序列．进一步给出了“距离”以及“相似得分”的定义．在此基础上采用动态规划方法给出了新的蛋白质结构比对算法．对专家分类的蛋白质结构数据库进行测试，结果显示准确、快速．     

Poly(L‐lysine) and clay nanocomposite with desired matrix secondary structure: Effects of polypeptide molecular weight

Nanocomposites (NC) were formed using cationic poly(L ‐lysine) (PLL), a semicrystalline polypeptide, that was reinforced by sodium montmorillonite (MMT) clay via solution intercalation technique. By varying solution conditions such as pH, temperature, and polypeptide concentration in the presence of clay platelets, the secondary structure of PLL was controllably altered into α‐helical, β‐sheet, and random coil. The high molecular weight polypeptide shows a strong propensity to fold into the β‐sheet structure when cast as films, irrespective of the initial secondary structure in solution. Nanocomposite local morphology confirms intercalated MMT platelets with PLL over a wide range of compositions. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 239–252, 2007.     

Crystal structure and magnetic properties of two new cobalt selenite halides: Co5(SeO3)4X2 (X=Cl, Br)

Two new isostructural cobalt selenite halides Co₅(SeO₃)₄Cl₂ and Co₅(SeO₃)₄Br₂ have been synthesized. They crystallize in the triclinic system space group P−1 with the following lattice parameters for Co₅(SeO₃)₄Cl₂: a=6.4935(8) Å, b=7.7288(8) Å, c=7.7443(10) Å, α=66.051(11)°, β=73.610(11)°, γ=81.268(9)°, and Z=1. The crystal structures were solved from single-crystal X-ray data, R1=3.73 and 4.03 for Co₅(SeO₃)₄Cl₂ and Co₅(SeO₃)₄Br₂, respectively. The new compounds are isostructural to Ni₅(SeO₃)₄Br₂.Magnetic susceptibility measurements on oriented single-crystalline samples show anisotropic response in a broad temperature range. The anisotropic susceptibility is quantitatively interpreted within the zero-field splitting schemes for Co²⁺ and Ni²⁺ ions. Sharp low-temperature susceptibility features, at T_N=18 and 20 K for Co₅(SeO₃)₄Cl₂ and Co₅(SeO₃)₄Br₂, respectively, are ascribed to antiferromagnetic ordering in a minority magnetic subsystem. In isostructural Ni₅(SeO₃)₄Br₂ magnetically ordered subsystem represents a majority fraction (T_N=46 K). Nevertheless, anisotropic susceptibility of Ni₅(SeO₃)₄Br₂ is dominated at low temperatures by a minority fraction, subject to single-ion anisotropy effects and increasing population of S_z=0 (singlet) ground state of octahedrally coordinated Ni²⁺.     

Influence of organic modifiers on morphology and crystallization of poly(ϵ‐caprolactone)/synthetic clay intercalated nanocomposites

ε‐caprolactone was polymerized in the presence of neat montmorillonite or organomontmorillonites to obtain a variety of poly(ε‐caprolactone) (PCL)‐based systems loaded with 10 wt % of the silicates. The materials were thoroughly investigated by different X‐ray scattering techniques to determine factors affecting structure of the systems. For one of the nanocomposites it was found that varying the temperature in the range corresponding to crystallization of PCL causes reversible changes in the interlayer distance of the organoclay. Extensive experimental and literature studies on this phenomenon provided clues indicating that this effect might be a result of two‐dimensional ordering of PCL chains inside the galleries of the silicate. Small angle X‐ray scattering and wide angle X‐ray scattering investigation of filaments oriented above melting point of PCL revealed that polymer lamellae were oriented perpendicularly to particles of unmodified silicate, while in PCL/organoclay systems they were found parallel to clay tactoids. Calorimetric and microscopic studies shown that clay particles are effective nucleating agents. In the nanocomposites, PCL crystallized 20‐fold faster than in the neat polymer. The crystallization rate in nanocomposites was also significantly higher than in microcomposite. Further research provided an insight how the presence of the filler affects crystalline fraction and spherulitic structure of the polymer matrix in the investigated systems. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 2350–2367, 2007     

A Tin(IV) Porphyrin with Two Axial Organometallic NCN‐Pincer Platinum Units

A tin(IV) porphyrin was combined with two axial NCN‐pincer platinum(II) fragments by utilizing the oxophilicity of the apical positions on the tin atom and the acidic nature of the NCN‐pincer platinum derived benzoic acid. The solid‐state structure determined by X‐ray crystallography revealed some close contacts between the pincer complexes and the meso‐p‐tolyl subsitutents of the porphyrin. It was shown by ¹H NMR spectroscopy that these close contacts were not present in solution and that this compound can potentially act as a novel building block for supramolecular architectures.     

Application of N,N‐bis(diphenylphosphino)aniline palladium(II) complexes as pre‐catalysts in Heck coupling reactions

Palladium(II) complexes with N,N‐bis(diphenylphosphino)aniline ligands catalyse the Heck reaction between styrene and aryl bromides, affording stilbenes in good yield. The structures of two of the complexes used as pre‐catalysts have been determined by single‐crystal X‐ray diffraction. Copyright © 2007 John Wiley & Sons, Ltd.     

谐振式力传感器敏感结构的研究

利用材料力学及弹性力学法，对石英晶体谐振式力传感器的悬臂梁结构进行了研究，得出了双梁单岛及三梁单岛悬臂梁结构的力转移系数，在与实验结果进行了比较后证明，支承结构的理论推导与实验结果一致。     

标准体系的比例型寿命使用期模型与分析

本文在基于标准被废除按比例进行时的标准体系使用期的两个新模型。首先给出了模型假设条件,然后定义了标准使用期。根据假设给出了两个模型条件下的标准使用期公式,最后通过数值示例说明了标准使用期的公式使用。     

X射线三轴晶衍射法测量半绝缘GaAs单晶的化学配比

采用X射线三轴晶衍射法,根据As间隙原子对作为过量As在GaAs单晶材料中存在的主要形式的模型,可以无损、高精度测量半绝缘GaAs单晶的化学配比.并探讨了引起晶格变化的原因及其与熔体组分的关系,对于制备高质量GaAs单晶及其光电器件具有重要的意义.     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002