Target‐Based Whole‐Cell Screening by 1H NMR Spectroscopy

An NMR‐based approach marries the two traditional screening technologies (phenotypic and target‐based screening) to find compounds inhibiting a specific enzymatic reaction in bacterial cells. Building on a previous study in which it was demonstrated that hydrolytic decomposition of meropenem in living Escherichia coli cells carrying New Delhi metallo‐β‐lactamase subclass 1 (NDM‐1) can be monitored in real time by NMR spectroscopy, we designed a cell‐based NMR screening platform. A strong NDM‐1 inhibitor was identified with cellular IC₅₀ of 0.51 μM , which is over 300‐fold more potent than captopril, a known NDM‐1 inhibitor. This new screening approach has great potential to be applied to targets in other cell types, such as mammalian cells, and to targets that are only stable or functionally competent in the cellular environment.     

Screening of drugs of abuse and toxic compounds in human whole blood using online solid‐phase extraction and high‐performance liquid chromatography with time‐of‐flight mass spectrometry

A novel method for the screening of 151 drugs of abuse and toxic compounds in human whole blood has been developed and validated by online solid‐phase extraction with liquid chromatography coupled to time‐of‐flight mass spectrometry. Analytes were extracted and separated by using a fully automated online solid‐phase extraction liquid chromatography system with total chromatographic run time of 26 min. Time‐of‐flight mass spectrometry screening of 151 drugs of abuse and toxic compounds was performed in a full‐scan (m/z 50–800) mode using an MS^E acquisition of molecular ions and fragment ions data at two collision energies (one was 6 eV and another one was in the range of 5–45 eV). The compounds were identified based on retention times and exact mass of molecular ions and fragment ions. The limit of detection ranged from 1 to 100 ng/mL and the recovery of the method ranged from 6.3 to 163.5%. This method is proved to be a valuable screening method allowing fast and specific identification of drugs in human whole blood.     

对“四舍六入五留双”修约规则的商榷*

数值修约是分析化学教学的重要内容。目前,主流分析化学教材均采用 “四舍六入五留双”数值修约规则。详细剖析了该规则中尾数与进舍条件的关系,指出“四舍六入五留双”修约规则中应采用“尾数的首位”而不是“尾数”设置进舍条件,否则存在逻辑错误。对比分析表明,“四舍六入五留双”以数字4、5和6为比较值设置的修约规则等价于GBT8170—2008国家标准中以数字5为比较值设置的进舍规则,但GBT8170—2008国家标准的进舍规则的逻辑、表述等优于“四舍六入五留双”规则。因此,建议分析化学教材采用GBT8170—2008国家标准规定的数值修约相关内容。     

Disjoint Paths in Decomposable Digraphs

The k‐linkage problem is as follows: given a digraph and a collection of k terminal pairs such that all these vertices are distinct; decide whether D has a collection of vertex disjoint paths such that is from to for . A digraph is k‐linked if it has a k‐linkage for every choice of 2k distinct vertices and every choice of k pairs as above. The k‐linkage problem is NP‐complete already for [11] and there exists no function such that every ‐strong digraph has a k‐linkage for every choice of 2k distinct vertices of D [17]. Recently, Chudnovsky et al. [9] gave a polynomial algorithm for the k‐linkage problem for any fixed k in (a generalization of) semicomplete multipartite digraphs. In this article, we use their result as well as the classical polynomial algorithm for the case of acyclic digraphs by Fortune et al. [11] to develop polynomial algorithms for the k‐linkage problem in locally semicomplete digraphs and several classes of decomposable digraphs, including quasi‐transitive digraphs and directed cographs. We also prove that the necessary condition of being ‐strong is also sufficient for round‐decomposable digraphs to be k‐linked, obtaining thus a best possible bound that improves a previous one of . Finally we settle a conjecture from [3] by proving that every 5‐strong locally semicomplete digraph is 2‐linked. This bound is also best possible (already for tournaments) [1].     

Composite generalized Laguerre spectral method for nonlinear Fokker–Planck equations on the whole line

In this paper, we propose a composite Laguerre spectral method for the nonlinear Fokker–Planck equations modelling the relaxation of fermion and boson gases. A composite Laguerre spectral scheme is constructed. Its convergence is proved. Numerical results show the efficiency of this approach and coincide well with theoretical analysis. Some results on the Laguerre approximation and techniques used in this paper are also applicable to other nonlinear problems on the whole line. Copyright © 2016 John Wiley & Sons, Ltd.     

On the case when steady converging/diverging flow of a non-Newtonian fluid in a round cone permits an exact solution

This communication considers the steady converging/diverging flow of a non-Newtonian viscous power-law fluid in a round cone. The motion is driven by a sink/source of mass at the origin. It is shown that the problem permits exact similarity solution for a particular value (n=4/3) of the fluid index. In this case a complete set of governing equations can be reduced to an ordinary differential equation, which is solved numerically for different values of the main non-dimensional parameters (the cone angle and the dimensionless sink/source intensity).     

附加约束阻尼层对星箭系统动特性的影响分析

在星箭连接支架外表面附加约束阻尼层可抑制星箭对接界面的振动,从而降低卫星在发射过程中所承受的振动和噪声载荷.本文将有限元技术与矩阵特征值摄动分析方法相结合,就卫星支架局部修改(附加约束阻尼层)对星箭系统动态特性的影响进行了分析.以已有星箭系统结构的模态信息为基础,给出了支架部位附加约束阻尼层后星箭系统动态特性变化的定量计算方法,并证明了该减振技术能够不明显的改变原星箭系统的固有特性.     

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。     

Comparative proteomic analysis of round and elongated spermatids during spermiogenesis in mice

Spermiogenesis in mammals is an exclusive process during which haploid round spermatids mature into spermatozoa in the testis. Any abnormality in the process of spermiogenesis may result in male infertility. The aim of the present study was to characterize the differentially expressed proteins between round and elongated spermatids in mice using label-free quantitative mass spectrometry. Of the 2411 proteins identified in this study, 333 were differentially expressed with a ≥10-fold change, including 208 upregulated proteins and 125 downregulated proteins in round spermatids relative to elongated spermatids. Gene Ontology analysis showed that these differentially expressed proteins were categorized into 10 types of subcellular localizations, 9 molecular functions, and were involved in 9 biological processes. All the identified proteins participated in 268 different pathways. In addition, ubiquitin-mediated proteolysis and the proteasome pathway, autophagy, lysosome, and apoptosis pathways were involved in the mechanism of spermiogenesis. Our data may provide valuable information for a better understanding of spermiogenesis and help improve the diagnosis and treatment of male factor infertility.