An integrative in silico approach to the structure of Omp33-36 in Acinetobacter baumannii

Omp33-36 in A. baumannii, a bacterium causing serious nosocomial infections, is a virulence factor associated with the pathogen metabolic fitness as well as its adherence and invasion to human epithelial cells. This protein is also involved in interaction of the bacteria with host cells by binding to fibronectin. Moreover, Omp33-36 renders cytotoxicity to A. baumannii in addition to inducing apoptosis and modulation of autophagy. In the present study, an integrated strategy is launched to pierce into the 3D structure of Omp33-36 protein. The signal peptide within the sequence was determined, then, topology as well as secondary and tertiary structures of the protein were predicted. The mature protein assigned as a 14-stranded barrel in which residues 1–19 is removed as signal peptide. The obtained 3D models were evaluated in terms of quality; and then, served as queries to find similar protein structures. The hits were analyzed regarding topology among which 14-stranded were considered. The most qualified model was refined and then its sequence aligned to its counterpart similar structure protein (CymA from Klebsiella oxytoca). The determined structure of Omp33-36 could justify its porin function and carbapenem-resistance associated with the loss of this protein.     

Temperature dependence of the properties of ternary systems ethanol + water + an aliphatic alkane (C6-C9)

The measures and calculation of different properties such as refractive index, density, speed of sound, excess molar volume, and isentropic compressibility of the ternary heterogeneous compounds by ethanol + water + (n-hexane, n-heptane, n-octane, n-nonane) have been performed in the range 288.15–323.15 K and atmospheric pressure. Attending to the accurate results of these models, the equation of state enclosing mixing rules is indicated as a simple estimation of the procedures of these properties for this kind of multicomponent systems.     

Synthesis of Active Metabolites of Carvedilol,an Antihypertensive Drug

A simple synthetic route for active metabolites of carvedilol is reported. The metabolites 4′-hydroxycarvedilol and 5′-hydroxycarvedilol have exhibited high activity for β-blockade. We have disclosed syntheses of 4′-hydroxycarvedilol and 5′-hydroxycarvedilol from commercially available vanillin and isovanillin, respectively.     

泡桐木夹层梁的弯曲疲劳试验

对采用真空导入工艺的泡桐木夹层梁进行4点弯曲疲劳试验,研究发现泡桐木夹层梁的破坏形式主要有界面的脱黏、芯材的剪切破坏、面板分层等。试验过程中采集试件的S-N曲线,采用3种寿命预测公式对其进行线性拟合,得到该泡桐木夹层梁的寿命预测公式。基于S-N曲线在实际工程中的应用,引入失效率的概念,采用双参数的Weibull函数分布,对不同应力等级下的失效率进行研究,从而得到泡桐木夹层梁P-S-N曲线。     

不同应变率和温度下AFRP力学性能试验研究

利用MTS液压伺服高速试验机测试芳纶纤维(Kevlar 29)增强复合材料(AFRP)在不同应变率(25,50,100和200s-1)和温度(-25,0,25,50和100℃)条件下的力学性能.结果表明,在相同温度(25℃)下,随着应变率的增大,杨氏模量和拉伸强度先增大(25~50s-1)后减小(50~200s-1),而韧性则表现为相反的趋势.在相同应变率(25s-1)下,温度的升高会造成杨氏模量出现波动,拉伸强度上升,而韧性则没有明显的改变.不同试验条件下AFRP破坏形态没有明显区别,均为较平整断裂面.最后,通过Weibull分析,量化了破坏强度在不同应变率和温度下的离散程度.     

考虑车辆间交互作用的驾驶意图预测方法

准确的意图预测可以帮助智能车辆更好地了解周围环境并做出更加安全的决策，从而提高自动驾驶的安全性，促进人机协同驾驶。为了对驾驶员未来的意图做出更加精准的预测，提出了一种交互式意图预测方法。首先，通过将隐马尔可夫模型（HMM）与高斯混合模型（GMM）相结合，在充分考虑周围场景信息后建立了行为识别模型，用于对当前的驾驶行为做出准确的判断。然后，考虑到交通场景复杂多变的特点，提出基于意图的轨迹预测方法规划出一条最佳的行驶轨迹，并采用最大期望效用理论对未来的驾驶行为进行推理。由于行为识别和意图推理模型综合考虑了交通态势的演变过程和车辆之间的交互作用，所以将两个模型得到的结果相结合可得到车辆最终预测出的驾驶意图。最后，在NGSIM数据集对所提出的方法进行验证，结果表明提出的行为识别模型能够提前0.2~0.3 s识别出车辆的换道意图，结合未来意图推理模型，能够更加准确地预测出车辆未来的驾驶行为，由此可提高车辆驾驶的安全性。     

Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C-13C dipolar couplings

Structure determination of functional organic compounds remains a formidable challenge when the sample exists as a powder. Nuclear magnetic resonance crystallography approaches based on the comparison of experimental and Density Functional Theory (DFT)-computed ¹H chemical shifts have already demonstrated great potential for structure determination of organic powders, but limitations still persist. In this study, we discuss the possibility of using ¹³C-¹³C dipolar couplings quantified on powdered theophylline at natural isotopic abundance with the help of dynamic nuclear polarization, to realize a DFT-free, rapid screening of a pool of structures predicted by ab initio random structure search. We show that although ¹³C-¹³C dipolar couplings can identify structures possessing long range structural motifs and unit cell parameters close to those of the true structure, it must be complemented with other data to recover information about the presence and the chemical nature of the supramolecular interactions.     

基于图注意力网络的案件罪名预测方法:CP-GAT

案件罪名预测任务是基于文本数据去预测案件所属罪名.针对现有方法在相似罪名和长尾数据集上表现不佳的问题，提出了一种基于图注意力网络的案件罪名预测方法CP-GAT(charge prediction based on graph attention network).该方法首先使用司法文书数据集中的案例事件描述文本和案例对应的法条信息建立异质图结构数据，构建后的异质图包含两种类型的节点(词节点、案例节点)，两种类型的边(词节点与词节点相连的边，词节点与案例节点相连的边).在基于法律文本构建后的异质图上使用图注意力网络进行图特征提取，最后将得到的特征向量输入到罪名预测的分类器中，得到案例所属的罪名.在CAIL2018法律数据集上的实验结果表明，基于图注意力网络的罪名预测方法优于对比实验使用的方法，准确率和宏观F1值分别达到了95.2%和66.1，验证了提出的方法有利于提升案件罪名预测任务的性能.     

谢桥煤矿综采工作面“人—机—环境”系统研究与应用

综采工作面是煤矿生产系统的重要组成部分,其"人—机—环境"相互作用关系直接影响着煤矿的安全生产。本文以谢桥煤矿综采面"人—机—环境"系统为研究对象,并从这三个组成要素出发,对各类影响因素进行了研究和评价,为人、机、环境各子系统的改进提供理论基础和决策支持。继而结合采煤生产循环实际过程,提出"以人为本"的人机工程匹配完善方案,提高人机互动准确度,克服设备三大故障。将研究结果应用到谢桥煤矿13116综采工作面的实际生产,并提出相应的改进措施,使系统功能趋于完善。