Probing the Conformational Stability of Two Different Copper Proteins: A Dynamic Fluorescence Study on Azurin and Ascorbate Oxidase

Tryptophan fluorescence is extremely useful to monitor structural conformational transitions in proteins. Denaturant-induced unfolding of azurin and ascorbate oxidase has been studied by dynamic fluorescence measurements in the frequency domain and the results have been interpreted in terms of continuous distribution of lifetimes. The data add new information on the unfolding mechanism that was previously analyzed by steady-state emission spectroscopy. In particular, the existence of multiple, parallel unfolding pathways may be envisaged and correlated, in both cases, to the two protein structures. The effect of metal depletion has been also characterized by fluorescence lifetime measurements. In the case of azurin, a monomeric protein, the data demonstrate that copper removal yields a totally different unfolding pathways with respect to the holo protein, indicating that metal ion plays a fundamental structural role in the wild type, native protein. In the case of ascorbate oxidase a dimer of 140 kDa, only minor effects have been detected by copper removal. However, the analysis of the fluorescence decay in presence of different amounts of guanidinium hydrochloride gives new important insights on the unfolding intermediates. In particular the data support the hypothesis of a partial exposure of an outer layer of dimer at intermediate denaturant concentration. This ability of dynamic fluorescence to pinpoint the presence of structural micro-heterogeneity in the unfolding pathways of proteins demonstrates the greater power of this technique compared to the most commonly used steady-state measurements.     

The influence of track modelling options on the simulation of rail vehicle dynamics

This paper investigates the effect of different models for track flexibility on the simulation of railway vehicle running dynamics on tangent and curved track. To this end, a multi-body model of the rail vehicle is defined including track flexibility effects on three levels of detail: a perfectly rigid pair of rails, a sectional track model and a three-dimensional finite element track model. The influence of the track model on the calculation of the nonlinear critical speed is pointed out and it is shown that neglecting the effect of track flexibility results in an overestimation of the critical speed by more than 10%. Vehicle response to stochastic excitation from track irregularity is also investigated, analysing the effect of track flexibility models on the vertical and lateral wheel–rail contact forces. Finally, the effect of the track model on the calculation of dynamic forces produced by wheel out-of-roundness is analysed, showing that peak dynamic loads are very sensitive to the track model used in the simulation.     

Crystal structure and thermochemical properties of bis（1-octylammonium） tetrachlorochromate phase change materials

A new crystalline complex(C8 H17 NH3) 2 CdCl 4(s)(abbreviated as C8Cd(s)) is synthesized by liquid phase reaction.The crystal structure and composition of the complex are determined by single crystal X-ray diffraction,chemical analysis,and elementary analysis.It is triclinic,the space group is P-1 and Z = 2.The lattice potential energy of the title complex is calculated to be U POT(C 8 Cd(s))=978.83 kJ·mol-1 from crystallographic data.Low-temperature heat capacities of the complex are measured by using a precision automatic adiabatic calorimeter over a temperature range from 78 K to 384 K.The temperature,molar enthalpy,and entropy of the phase transition for the complex are determined to be 307.3±0.15 K,10.15±0.23 kJ·mol-1,and 33.05±0.78 J·K-1 ·mol-1 respectively for the endothermic peak.Two polynomial equations of the heat capacities each as a function of temperature are fitted by using the leastsquare method.Smoothed heat capacity and thermodynamic functions of the complex are calculated based on the fitted polynomials.     

The first pulsar discovered by FAST

<正>To assist with the commissioning [1] of the Five-hundredmeter Aperture Spherical radio Telescope (FAST), we performed a pulsar search, with the primary goal of developing and testing the pulsar data acquisition and processing pipelines. We tested and used three pipelines, two (P1 and P2 hereafter) searched for the periodic signature of pulsars     

Generating Metallic Amorphous Core–Shell Nanoparticles by a Solid‐State Amorphization Process

Metallic crystalline/amorphous core–shell nanoparticles consisting of a crystalline Pd core (c‐Pd) surrounded by an amorphous Fe₂₅Sc₇₅ shell (a‐FeSc) are prepared by inert‐gas condensation. A phase transformation of the c‐Pd by a solid‐state diffusion process resulting in an amorphous core (a‐PdSc) surrounded by an amorphous FeSc shell is observed if the core–shell structure is irradiated at ambient temperature with 300 keV electrons. The amorphization process seems to involve the diffusion of irradiation‐induced defects and is presumably driven by the large negative heat of mixing of Pd and Sc, as well as by the excess enthalpy of the interfaces between the c‐Pd regions and the surrounding a‐FeSc. The structural transformation reported here opens a new way to producing metallic amorphous core–shell nanoparticles of different chemical compositions and probably novel properties.     

Weakly <Emphasis Type="Italic">φ</Emphasis>-pairs and common fixed points in cone metric spaces

In this paper we introduce a weak contractive condition, called weakly φ-pair, for two mappings in the framework of cone metric spaces and we prove a theorem which ensures existence and uniqueness of common fixed points for such mappings. Also we obtain a result on points of coincidence. These results extend and generalize well-known comparable results in the literature. The authors are supported by Università degli Studi di Palermo, R. S. ex 60%.     

面向远海岛礁群的双向物流网络规划

针对若干远海岛礁群系统封闭性的分布特点,将中心岛礁选址、各岛礁建设泊位数量和规模、仓库储存量、运输船型和数量以及航线设置、班期组织等作为规划内容,以整个运输网络系统总成本最低为原则,综合考虑了仓库存储理论,建立了兼顾“选址-库存-路径”的规划模型。结合所建模型特点,提出了双层并行搜索遗传算法,构建了以海上运输为基本交通方式的双向物流系统。最后,以我国南海为例进行建模并求解,采用不同算法并通过多组不同规模的算例进行演算比较,验证了所建模型和算法的有效性与合理性。     

Gd替代对La0.6-xGdxSr1.4MnO4磁性和输运性质的影响

随着x的增加，多晶La0.6-xGdxSr1.4MnO4（x=0, 0.1, 0.2, 0.4, 0.6）的零场冷却 曲线从类自旋玻璃型转变成顺磁型，并且每条零场冷却 曲线都有一在20K的拐点。这一行为可以从Gd和Mn各自对材料总磁性的不同贡献来理解。另外，在所有的样品中，从100K到室温，都观察到了热激活导电行为。由于Mn-Mn间强的反铁磁耦和，直到外场达到50 kOe，都没有观察到明显的磁电阻效应。     

Li,N双受主共掺杂实现p型ZnO的第一性原理研究

基于密度泛函理论,采用第一性原理平面波超软赝势法,首先对六方纤锌矿结构的ZnO晶体和N,Li分别掺杂ZnO以及Li-N共掺杂ZnO晶体的几何结构分别进行了优化计算,在此基础上计算得到了未掺杂ZnO晶体和不同掺杂情况下ZnO晶体的能带结构、总体态密度、分波态密度和电荷布居数.利用计算的结果,从理论上分析了Li-N共掺杂ZnO更容易得到稳定的p型ZnO. 关键词： ZnO 电子结构 第一性原理 p型共掺杂     

Complementary Lidstone interpolation on scattered data sets

Recently we have introduced a new technique for combining classical bivariate Shepard operators with three point polynomial interpolation operators (Dell’Accio and Di Tommaso, On the extension of the Shepard-Bernoulli operators to higher dimensions, unpublished). This technique is based on the association, to each sample point, of a triangle with a vertex in it and other ones in its neighborhood to minimize the error of the three point interpolation polynomial. The combination inherits both degree of exactness and interpolation conditions of the interpolation polynomial at each sample point, so that in Caira et al. (J Comput Appl Math 236:1691–1707, 2012) we generalized the notion of Lidstone Interpolation (LI) to scattered data sets by combining Shepard operators with the three point Lidstone interpolation polynomial (Costabile and Dell’Accio, Appl Numer Math 52:339–361, 2005). Complementary Lidstone Interpolation (CLI), which naturally complements Lidstone interpolation, was recently introduced by Costabile et al. (J Comput Appl Math 176:77–90, 2005) and drawn on by Agarwal et al. (2009) and Agarwal and Wong (J Comput Appl Math 234:2543–2561, 2010). In this paper we generalize the notion of CLI to bivariate scattered data sets. Numerical results are provided.