A new approach towards peptidosulfonamides: synthesis of potential inhibitors of bacterial peptidoglycan biosynthesis enzymes MurD and MurE

Peptidosulfonamides are an emerging group of peptidomimetics with a variety of applications in medicinal chemistry. We present a novel approach to the synthesis of peptidosulfonamides, and apply it to a series of new potential inhibitors of the bacterial peptidoglycan biosynthesis enzymes MurD and MurE. The synthesis was conducted via N-phthalimido β-aminoethanesulfonyl chlorides, which are new building blocks for the synthesis of peptidosulfonamides. In the most crucial step, sulfonic acids or their sodium salts were converted into the corresponding sulfonyl chlorides using an excess of either SOCl₂ or SOCl₂/DMF, and then coupled to the C-protected amino acid. None of the compounds significantly inhibited MurD, however, some inhibited MurE; one had an IC₅₀ below 200 μM, which constitutes a promising starting point for further development. Molecular modelling simulations were performed on two analogues to investigate the absence of inhibitory activity of the sulfonamide compounds on MurD.     

利用微悬臂梁表面应力研究聚N-异丙基丙烯酰胺分子的构象转变

提出了一种基于微悬臂梁传感技术研究大分子折叠/构象转变的新方法.通过分子自组装的方法将热敏性的聚N-异丙基丙烯酰胺(PNIPAM)分子链修饰到微悬臂梁的单侧表面，用光杠杆技术检测温度在20—40℃之间变化时由于微悬臂梁上的PNIPAM分子在水中的构象转变所引起的微悬臂梁变形.实验结果显示：在升温过程中，微悬臂梁的表面应力发生了变化并且导致微悬臂梁产生了弯曲变形，这个过程对应着微悬臂梁上的PNIPAM分子从无规线团构象到塌缩小球构象的构象转变.在降温过程中，微悬臂梁发生了反方向的弯曲变形，这对应着PNIPA 关键词： 构象转变 聚N-异丙基丙烯酰胺分子链 表面应力 微悬臂梁     

测量冷原子温度的理论与近似拟合公式的误差分析

对短程飞行时间法(tim e-of-flight,TOF)中推算冷原子温度的理论拟合公式与近似拟合公式进行了误差分析与比较。研究表明:对于使用短程飞行吸收光谱信号推测冷原子团温度,当探测光光斑半径与冷原子团高斯半径之比k小于0.2时,理论拟合公式和近似拟合公式能很好的相符,随着探测光光斑半径与冷原子团高斯半径比值的逐渐增大,用近似拟合公式所得TOF吸收信号与用理论拟合公式所得TOF吸收信号的误差也将逐渐增大,当比值为0.5时,用近似拟合公式所得TOF吸收信号的误差将增大到20%。     

An interior trust region algorithm for solving linearly constrained nonlinear optimization

In this paper, an interior point algorithm based on trust region techniques is proposed for solving nonlinear optimization problems with linear equality constraints and nonnegative variables. Unlike those existing interior-point trust region methods, this proposed method does not require that a general quadratic subproblem with a trust region bound be solved at each iteration. Instead, a system of linear equations is solved to get a search direction, and then a linesearch of Armijo type is performed in this direction to obtain a new iteration point. From a computational point of view, this approach may in general reduce a computational effort, and thus improve the computational efficiency. Under suitable conditions, it is proven that any accumulation of the sequence generated by the algorithm satisfies the first-order optimality condition.     

基于反向传播神经网络的阻抗断层图像重建新方法

电阻抗成像是通过对物体表面电压、电流的测量来重建物体内部阻抗分布或变化图像的一种新颖计算机断层成像技术。阻抗断层图像重建是一种病态的、非线性的逆问题。提出了一种全新的阻抗断层图像重建方法，它利用反向传播神经网络来表征物体内部阻抗变化位置与物体表面电压变化大小的非线性映射关系，从而可以根据对物体表面测量电压的变化先准确定位阻抗变化区域，再用线性近似方法重建阻抗变化图像，这种方法不仅具有一定的抗噪能力，而且成像精度和空间分辨率都大大好于逆投影方法。     

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在四阳极直流放电装置上,测量并分析了辉光放电的电流-电压和发光特征随气压的变化关系。结果表明,采用稳流放电模式比稳压放电具有更宽的稳定放电气压和电流范围,能在从1～800Pa的较宽气压范围内实现氦气辉光放电,放电电流可达到500mA左右。随着电极表面亮斑的变化,对于同一气压,在低电流区,放电电压几乎成指数增长;随电流增大,电压的增长速度变缓;对于高的气压,碰撞频率的增大使得电压随电流升高的速率变小。分析表明,放电处于异常辉光区。从放电管的CCD图像可以看出,对于同一放电电流,随气压的升高,等离子体往阴极收缩。     

描述光伏效应的新解析模型

 对陆启生等人提出的描述光伏效应的解析模型涉及的边界条件进行了讨论，提出了一个适用性更宽的解析模型。通过对新模型、陆的模型以及另一个解析模型的比较，对前两个模型能够描述光伏型光电探测器在强光辐照时的信号饱和效应的原因进行了解释。     

Regioselectivity in the ene-reaction of singlet oxygen with cyclic alkenes: photooxygenation of methyl-substituted 1,4-cyclohexadiene derivatives

The photooxygenation of the 1-methyl-, 2,3-dimethyl-, and 1,4-dimethylcyclohexa-1,4-dienes, which are readily available through Birch reduction, yielded the corresponding ene-products. The formed endocyclic dienes were trapped by the addition of singlet oxygen to give the corresponding bicyclic endoperoxy hydroperoxides. In the case of 1-methylcyclohexa-1,4-diene and 1,4-dimethylcyclohexa-1,4,-diene, the cis-effect determined the product distribution. Photooxygenation of 2,3-dimethylcyclohexa-1,4-dienes gave mainly exocyclic olefin, which was attributed to the lowered rotational barrier of the methyl group and increased reactivity of the methyl groups.     

Structural studies of Cr-doped mullite derived from single-phase precursors

Cr-doped mullites were prepared from single-phase precursors containing up to 9.60 wt% Cr₂O₃ using a sol-gel technique followed by thermal treatment. Particle induced X-ray emission spectroscopy and X-ray powder diffraction were used to characterize the samples. Mullites were orthorhombic, space group Pbam. Cr doping caused the increase of unit-cell parameters. Strongest expansion was noticed along c-axis followed by a and b (Δc/c=0.089, Δa/a=0.061, Δb/b=0.045% per mole Cr₂O₃). A second phase, namely θ-(Al,Cr)₂O₃, was revealed by XRD in the sample containing 9.60 wt% Cr₂O₃. The structure of mullites was refined by the Rietveld method, location of Cr³⁺ was performed by the EPR spectroscopy. At low chromium doping level (Cr₂O₃ content less than ∼5 wt%) Cr³⁺ ions were substituted for Al³⁺ in the AlO₆ octahedra of the mullite structure (M1 site). For higher doping level, Cr³⁺ ions were additionally substituted for Al³⁺ in the AlO₆ octahedra of the second phase [θ-(Al,Cr)₂O₃ at 1400 °C, or α-(Al,Cr)₂O₃ at 1600 °C] which segregated in the system. Substitution of Cr³⁺ for Al³⁺ on M1 site in the mullite structure resulted in increase of average distances in (M1)O₆ octahedron and decrease of average distances in T*O₄ tetrahedron, while average distances in TO₄ tetrahedron stayed almost constant.