因素空间理论下基点分类算法研究

目前，基于因素空间理论的背景基提取算法计算过程复杂，初始化必须依赖各因素极值，基点数量提取冗余等原因，未能在应用中取得很好效果。为此，结合内点判别法和知识可继承、可扩展的思想，提出一种计算简单、初始化独立、基点数量小的改进的背景基提取算法。然后，利用改进的背景基提取算法构造出一种全新的数据分类算法-基点分类算法，基点分类算法以提取每一类样本的背景基为预测模型，再通过新定义的λ-背景基，优化预测模型。数值实验表明:基点分类算法原理简单、构造难度小、分类模型泛化能力强，预测能力准确率高，同时严格的模型限定区域又能为识别新类别提供新方法。     

Design,Synthesis, and in vitro Evaluation of P2X7 Antagonists

The P2X7 receptor is a promising target for the treatment of various diseases due to its significant role in inflammation and immune cell signaling. This work describes the design, synthesis, and in vitro evaluation of a series of novel derivatives bearing diverse scaffolds as potent P2X7 antagonists. Our approach was based on structural modifications of reported (adamantan-1-yl)methylbenzamides able to inhibit the receptor activation. The adamantane moieties and the amide bond were replaced, and the replacements were evaluated by a ligand-based pharmacophore model. The antagonistic potency of the synthesized analogues was assessed by two-electrode voltage clamp experiments, using Xenopus laevis oocytes that express the human P2X7 receptor. SAR studies suggested that the replacement of the adamantane ring by an aryl-cyclohexyl moiety afforded the most potent antagonists against the activation of the P2X7 cation channel, with analogue 2-chloro-N-[1-(3-(nitrooxymethyl)phenyl)cyclohexyl)methyl]benzamide ( 56 ) exhibiting the best potency with an IC₅₀ value of 0.39 μM.     

芳烃与烯烃烷基化反应的催化机理进展

芳烃与烯烃的反应在有机合成中应用广泛。随着环保要求的提高，用于芳烃烷基化反应的传统催化剂逐渐被新型绿色催化剂所替代。近年来研究发现离子液体和分子筛对该反应具有高效催化作用且环境友好。本文探讨了离子液体和分子筛的酸性，总结了相应的的催化机理，对有关实验和理论研究工作进行了分析。同时揭示了离子液体和分子筛的结构对其催化性能的影响，为烷基化反应进一步研究奠定了基础。分析表明离子液体既能作为B酸，也能作为L酸起催化作用；分子筛主要作为B酸起催化作用，同时其催化性能与孔道结构、孔径大小及反应物尺寸密切相关。离子液体的稳定性较差、成本较高，而分子筛失活较快，未来需围绕提高离子液体稳定性、改进其制备方法以降低成本及改善分子筛结构以延长使用周期等方面展开研究。     

Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides

The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials.     

单相并联型有源电力滤波器主电路参数耦合关系研究

单相并联型有源电力滤波器(SAPF)主电路参数之间存在一定的耦合关系,这对各参数值的合理选择有较大的影响。通过分析现有单/三相SAPF主电路交流侧电感以及直流侧电压、电容值等参数的计算方法,得到了具体的单相SAPF电路参数解析表达式。针对所得表达式各变量之间的耦合关系,在MATLAB中进行建模优化分析,得出一套完整的参数设计方案。保证在特定负载下补偿后谐波含量低于2%的综合优化目标。仿真和实验过程验证了所选参数的正确性。     

Molecular Identification of Dendrobium Species (Orchidaceae) Based on the DNA Barcode ITS2 Region and Its Application for Phylogenetic Study

The over-collection and habitat destruction of natural Dendrobium populations for their commercial medicinal value has led to these plants being under severe threat of extinction. In addition, many Dendrobium plants are similarly shaped and easily confused during the absence of flowering stages. In the present study, we examined the application of the ITS2 region in barcoding and phylogenetic analyses of Dendrobium species (Orchidaceae). For barcoding, ITS2 regions of 43 samples in Dendrobium were amplified. In combination with sequences from GenBank, the sequences were aligned using Clustal W and genetic distances were computed using MEGA V5.1. The success rate of PCR amplification and sequencing was 100%. There was a significant divergence between the inter- and intra-specific genetic distances of ITS2 regions, while the presence of a barcoding gap was obvious. Based on the BLAST1, nearest distance and TaxonGAP methods, our results showed that the ITS2 regions could successfully identify the species of most Dendrobium samples examined; Second, we used ITS2 as a DNA marker to infer phylogenetic relationships of 64 Dendrobium species. The results showed that cluster analysis using the ITS2 region mainly supported the relationship between the species of Dendrobium established by traditional morphological methods and many previous molecular analyses. To sum up, the ITS2 region can not only be used as an efficient barcode to identify Dendrobium species, but also has the potential to contribute to the phylogenetic analysis of the genus Dendrobium.     

Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure—Property Relationship Studies

This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, the lowest singlet excited state was initiated by the electron transfer from HOMO to LUMO, involving a π–σ* excitation. In triplet excited states, structure of the BDE congeners differed notably from that of the BDE ground states with one of the specific C–Br bonds bending off the aromatic plane. In addition, the partial least squares regression (PLSR), principal component analysis-multiple linear regression analysis (PCA-MLR), and back propagation artificial neural network (BP-ANN) approaches were employed for a quantitative structure-property relationship (QSPR) study. Based on the previously reported kinetic data for the debromination by ultraviolet (UV) and sunlight, obtained QSPR models exhibited a reasonable evaluation of the photodebromination reactivity even when the BDE congeners had same degree of bromination, albeit different patterns of bromination.     

基于注意力机制与文本信息的用户关系抽取

随着社交媒体的发展,用户之间的关系网络对于社交媒体的分析有很大的帮助。因此,该文主要研究用户好友关系检测。以往的关于用户好友关系抽取的研究主要基于社交媒体上的结构化信息,比如其他好友关系,用户的不同属性等。但是,很多时候用户本身并没有大量的好友信息存在,同时也不一定有很多确定的属性。因此,我们希望基于用户发表的文本信息来对用户关系进行预测。不同于以往的潜在好友推荐算法,该文提出了一种基于注意力机制以及长短时记忆网络(long short-term memory,LSTM)的好友关系预测模型,将好友之间的评论分开处理,通过分析用户之间的评论来判断是否具备一定的好友关系。该模型将好友双方信息拼接后的结果作为输入,并将注意力机制应用于LSTM的输出。实验表明,用户之间的评论对于好友关系预测确实有较大的实际意义,该文提出的模型较之于多个基准系统的效果,取得了明显的提升。在不加入任何其它非文本特征的情况下,实验结果的准确率达到了77%。     

Length–weight relationships of five catfish species (Siluriformes) from the Ganga River,India

Knowledge of the length–weight relationships (LWRs) of fish is an important tool to understand fish body form, growth pattern, stock management and their conservation. The present study focused on investigating the length–weight relationships for five catfish species, Pachypterus atherinoides (Bloch, 1794), belonging to family Horabagridae; Batasio batasio (Hamilton, 1822) family Bagridae; Bagarius yarrelli (Sykes, 1839), family Gogangra viridescens (Hamilton, 1822); and Sisor rhabdophorus (Hamilton, 1822) belonging to family Sisoridae. Specimens were collected from the middle stretch of the Ganga River in India from November 2016 to May 2018. A total of 174 specimens of five fish species were collected, and their total lengths were measured to the nearest centimetre and the body weight to the nearest gram. The value of the parameter slope (b) of LWRs of the five species ranged from 2.86 (B. yarrelli) to 3.16 (G. viridescens), with a mean value of 2.99. The results of the present study documented the new maximum total length (TL) for P. atherinoides and S. rhabdophorus. The present study also provides the first reference regarding LWRs for S. rhabdophorus.