N,N′-双-(2-羟基苯亚甲基)-烷基(芳基)甲二胺类化合物质谱研究

本文对双Schiff碱类化合物的质谱进行了研究,由于其结构的特殊性,质谱的裂解过程中出现一些特殊的碎片离子,它包括羟基氢的迁移、双键的转换以及分子结构重排等,为研究这类化合物的结构和性质提供了重要的信息。     

Synthesis and Biochemical Evaluation of Warhead-Decorated Psoralens as (Immuno)Proteasome Inhibitors

The immunoproteasome is a multicatalytic protease that is predominantly expressed in cells of hematopoietic origin. Its elevated expression has been associated with autoimmune diseases, various types of cancer, and inflammatory diseases. Selective inhibition of its catalytic activities is therefore a viable approach for the treatment of these diseases. However, the development of immunoproteasome-selective inhibitors with non-peptidic scaffolds remains a challenging task. We previously reported 7H-furo[3,2-g]chromen-7-one (psoralen)-based compounds with an oxathiazolone warhead as selective inhibitors of the chymotrypsin-like (β5i) subunit of immunoproteasome. Here, we describe the influence of the electrophilic warhead variations at position 3 of the psoralen core on the inhibitory potencies. Despite mapping the chemical space with different warheads, all compounds showed decreased inhibition of the β5i subunit of immunoproteasome in comparison to the parent oxathiazolone-based compound. Although suboptimal, these results provide crucial information about structure–activity relationships that will serve as guidance for the further design of (immuno)proteasome inhibitors.     

Convergence rates of the blocked Gibbs sampler with random scan in the Wasserstein metric

ABSTRACT

This paper establishes explicit estimates of convergence rates for the blocked Gibbs sampler with random scan under the Dobrushin conditions. The estimates of convergence in the Wasserstein metric are obtained by taking purely analytic approaches.     

Multiple Window and Cluster Size Scan Procedures

Researchers apply scan statistics to test for unusually large clusters of events within a time window of specified length w, or alternatively an unusually small window w that contains a specified number of events. In some cases, the researcher is interested in testing for a range of specified window lengths, or a set of several specified number of events k (cluster sizes). In this paper, we derive accurate approximations for the joint distributions of scan statistics for a range of values of w, or of k, that can be used to set an experiment-wide level of significance that takes into account the multiple comparisons involved. We use these methods to compare different ways of choosing the window sizes for the different cluster sizes. One special case is a multiple comparison procedure based on a generalized likelihood ratio test (GLRT) for a range of window sizes. We compare the power of the GLRT with another method for allocating the window sizes. We find that the GLRT is sensitive for very small window sizes at the expense of moderate and larger window sizes. We illustrate these results on two examples, one involving clustering of translocation breakpoints in DNA, and the other involving disease clusters.     

A New Method for Estimating the Distribution of Scan Statistics for a Two-Dimensional Poisson Process

A method for estimating the distribution of scan statistics with high precisìon was introduced in Haiman (2000). Using that method sharp bounds for the errors were also established. This paper is concerned with the application of the method in Haiman (2000) to a two-dimensional Poisson process. The method involves the estimation by simulation of the conditional (fixed number of points) distribution of scan statistics for the particular rectangle sets of size 2 × 2, 2 × 3, 3 × 3, where the unit is the (1 × 1) dimension of the squared scanning window. In order to perform these particular estimations, we develop and test a perfect simulation algorithm. We then perform several numerical applications and compare our results with results obtained by other authors.     

有限线状连续带电体二维平面电场的计算机模拟

利用切线法和扫描法绘制一些有限线状连续带电体所在平面的电力线和等势线。     

In situ three‐dimensional reciprocal‐space mapping during mechanical deformation

Mechanical deformation of a SiGe island epitaxically grown on Si(001) was studied by a specially adapted atomic force microscope and nanofocused X‐ray diffraction. The deformation was monitored during in situ mechanical loading by recording three‐dimensional reciprocal‐space maps around a selected Bragg peak. Scanning the energy of the incident beam instead of rocking the sample allowed the safe and reliable measurement of the reciprocal‐space maps without removal of the mechanical load. The crystal truncation rods originating from the island side facets rotate to steeper angles with increasing mechanical load. Simulations of the displacement field and the intensity distribution, based on the finite‐element method, reveal that the change in orientation of the side facets of about 25° corresponds to an applied pressure of 2–3 GPa on the island top plane.     

Three‐photon absorption properties of a novel symmetrical Carbazole derivative having terminal 1,10‐phenanthroline rings via carbon–nitrogen (C = N) double bond

Three‐photon absorption (3PA) properties of symmetric‐type carbazole derivatives show great potential for application in light‐activated therapy and optical limiting. A novel symmetrical carbazole derivative (abbreviated as POCP) with end‐groups of 1,10‐phenanthroline rings as the donor moieties, chained via carbon–nitrogen (C = N) double bond, has been synthetized and its three photon absorption properties has been also determined by using a Q‐switched Nd: YAG laser pumped with 30 ps pulses at 1064 nm in dimethylformamide. The measurement of 3PA cross‐section of this compound is performed by open aperture Z‐scan and σ_3PA is 481 × 10^–78 cm⁶ ? s²/photon² for the transition S₀ → S₁. The influence of the molecular structure of this compound on three‐photon absorption cross‐sections is discussed micromechanically by Austin model 1 and Zerner's Intermediate Neglect of Differential Overlap/S method. Copyright © 2012 John Wiley & Sons, Ltd.     

Bi2S3纳米复合材料的非线性光学性质

利用单光束 Z扫描技术 ,在波长为 1 .0 64μm、脉宽为 38ps条件下测定了不同热处理条件下表面包覆纳米 Bi2 S3 掺杂有机改性硅酸盐材料的三阶光学非线性。结果发现室温下自然干燥的样品和在 N2 气氛下 1 50℃加热处理 2小时后的样品的三阶光学非线性极化系数分别为5.8× 1 0 -1 3 esu和 3.7× 1 0 -1 2 esu。后者的三阶光学非线性极化系数比前者几乎大一个数量级。显然 ,适当的热处理能增强样品的三阶光学非线性。对此现象进行了分析和讨论。     

使用多个线阵CCD-计算机系统实时监控多界面位置

本文提出一套多界面位置实时监控系统。该系统采用八个线阵ＣＣＤ像感器分别接收每个界面的光学图像。按照控制程序的设定，适时点亮界面的照明光源，同时驱动ＣＣＤ开始工作，并在采集完界面位置信息后，关掉照明光源及ＣＣＤ，以延长系统的寿命，实现长期连续工作。为了同时分别监控多个界面，设计了专用微机接口电路，通过硬件电路实现各界面数据的同时锁存，然后将每个ＣＣＤ的光电信号采入计算机，解决了目视读数无法保证多处数据在时间上一致性的困扰。运用该系统监控多处油水界面，每处均可在１００ｍＬ体积的检测管内测量到０．１ｍＬ的界面变化。