基于PCI2010数据采集卡的多通道涡流探伤仪的设计

在Windows XP系统平台下,采用PCI2010数据采集卡设计了多通道涡流探伤仪。通过正交分解法得出涡流信号的相角和幅值,并给出了PCI2010与涡流探伤电路进行对接的技术方案。实验结果表明,该探伤仪探测钢管速度最高能达到100 m/min,误报率控制在1%以下,基本不漏报,高于国家标准。     

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

A mixed parallel scheme that combines message passing interface (MPI) and multithreading was implemented in the AutoDock Vina molecular docking program. The resulting program, named VinaLC, was tested on the petascale high performance computing (HPC) machines at Lawrence Livermore National Laboratory. To exploit the typical cluster‐type supercomputers, thousands of docking calculations were dispatched by the master process to run simultaneously on thousands of slave processes, where each docking calculation takes one slave process on one node, and within the node each docking calculation runs via multithreading on multiple CPU cores and shared memory. Input and output of the program and the data handling within the program were carefully designed to deal with large databases and ultimately achieve HPC on a large number of CPU cores. Parallel performance analysis of the VinaLC program shows that the code scales up to more than 15K CPUs with a very low overhead cost of 3.94%. One million flexible compound docking calculations took only 1.4 h to finish on about 15K CPUs. The docking accuracy of VinaLC has been validated against the DUD data set by the re‐docking of X‐ray ligands and an enrichment study, 64.4% of the top scoring poses have RMSD values under 2.0 Å. The program has been demonstrated to have good enrichment performance on 70% of the targets in the DUD data set. An analysis of the enrichment factors calculated at various percentages of the screening database indicates VinaLC has very good early recovery of actives. © 2013 Wiley Periodicals, Inc.     

Targeting tribbles homolog 3 (TRIB3) protein against type 2 diabetes for the identification of potential inhibitors by in silico screening

Tribbles homolog 3 (TRIB3) protein is inhibiting the insulin signaling by directly binding to the Akt/PKB leading to insulin resistance in the pancreas causing type 2 diabetes mellitus. Hence, TRIB3 protein is considered as a possible drug target for the new lead identification against type 2 diabetes. In the present study, the homology model of TRIB3 protein was generated to explore its biochemical function and molecular interactions in the new lead identification. The energy minimization of TRIB3 protein was carried out and evaluated by validation protocols for structure reliability. The druggable binding site of TRIB3 protein was identified for the virtual screening and molecular docking studies. The Asinex-fragments library of 22634 small molecules was docked at TRIB3 active site using the Glide module to identify new chemical entities. A total of 9 molecules were identified as final hits from virtual screening and their potency was ranked using Glide score, Glide energies, and residues interactions. The 6 prioritized lead molecules were further optimized using AutoDock, Prime MM/GBSA, and percentage of human oral absorption for the identification of potential leads. The molecules L2, L5, and L6 are identified as lead inhibitors and are showing consistent interactions with key residues Glu194 and Lys196 of TRIB3 protein. The identified potential leads were analyzed by ADME properties for their drug likeness and HergIC50 values are predicted for the prevention of preclinical failures. The present work sheds light on the identification of the best lead molecules against TRIB3 protein and offers a route to design as novel potential drug candidates for T2DM.     

In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling,molecular docking,and dynamics simulations

The rapid increase of HIV-1 infection throughout the globe has a high demand for a superior drug with lesser side effects. LEDGF/p75, the human Lens Epithelium-Derived Growth Factor is identified as a promising cellular cofactor with integrase in facilitating the viral replication in an early stage by acting as a tethering factor in the pre-integration to the chromatin. Therefore, the present study was designed to identify a potent inhibitor by applying an E-pharmacophore based virtual screening, molecular docking, and dynamics simulation approaches. Finally, ZINC22077550 and ZINC32124441 were best identified potent molecules with the efficient binding affinity, strong hydrogen bonding, and acceptable pharmacological properties to hamper the interaction between integrase and LEDGF/p75. Further, the DFT and MDS studies were also analyzed, and shown a favorable energetic state and dynamic stability then reference compound. In conclusion, we suggest that these findings could be novel therapeutics in the future and may increase the lifespan of individuals suffering from viral infection.     

高温熔体粘度测试仪的温度控制技术

介绍了高温熔体粘度测试仪的组成和功能.分析了高温熔体粘度测试仪温度控制系统的特点.为了提高加热速度和温度控制精度,提出了阈值控制策略与自适应模糊PID控制相结合的控制算法.在高温炉当前温度值与设定温度值偏差较大时,为了保护系统和提高加热速度,运用阙值控制策略对系统进行控制,在高温炉当前温度值与设定温度值偏差较小时,运用自适应模糊PID控制,以保证控制精度.仿真研究和试验测试证明,该控制算法在保证控制精度的基础上,能很好地提高系统的动态性能.     

一种新颖的可重构数据存储压力仪

为更好获取导弹动态毁伤效应数据,利用嵌入式数据采集技术,使用CPU和FPGA作为主控芯片,设计了一种可重构的数据存储压力仪. 该仪器通过内置压电压力传感器,采用双路模拟放大电路和数字控制与存储电路,实现系统两种压力量程的测量,可提高测量精度;应用差动输入、输出方式实现内/外触发,提高触发电路的抗干扰能力,确保全系统触发的可靠性. 在战斗部打靶实验中,由该数据存储压力仪组成的测量系统成功测量了动态爆炸冲击波压力场,证明了该仪器具有良好的实用性、可靠性和可扩展性.     

论“学衡派”保守的现代性诉求

"学衡派"作为文化保守主义的一个代表,它具有独特的现代性特征。由于历史语境的误置、评价标准的错位和二元对立的思维模式,使学衡派所体现的现代性特征长期与封建复古主义等联系在一起。     

基于LabVIEW的齿轮故障测试系统

采用噪声分析法,用普通的计算机声卡代替专用数据采集卡,利用LabVIEW虚拟仪器软件平台,设计了基于PC机的虚拟齿轮故障测试系统.能实现齿轮噪声信号的实时采集和信号时域分析和频谱分析功能,达到监测和诊断齿轮故障的目的.     

空空导弹测试系统应用LXI总线研究

首先对空空导弹测试系统应用各种仪器总线的情况进行了分析研究,然后介绍了一台PXI总线测试设备的改造方案,该方案中设计了一套基于LXI总线控制的电源子系统,该子系统与PXI主系统一起形成了新的混合总线控制测试设备。该改造方案实现了改造需求中的低成本和小型化设计。同时,结合该方案分析了LXI总线在空空导弹测试系统上应用的优缺点和现阶段局限性。提出了空空导弹测试系统应向着通用、开放和网络化方向发展的观点,得出了未来的空空导弹测试系统将是包含GPIB、VXI、PXI、LXI等总线接口的合成系统,各总线接口仅是网络上的一个节点的结论。     

ω-芋螺毒素的定量构效关系与虚拟筛选

ω-芋螺毒素属于海洋生物活性多肽,由24-31个氨基酸残基组成.特异性作用于电压敏感的钙离子通道(VGCCs),能够直接开发成药物或作为先导化合物进行新药开发.本文应用新型氨基酸残基结构描述符cscales和遗传偏最小二乘算法,对ω-芋螺毒素进行定量构效关系(QSAR)研究,并设计、构建了容量为2244个化合物的N-型和P/Q-型VGCC拮抗剂虚拟组合多肽库,然后分别采用QSAR模型预测和相似性搜索方法对组合多肽库进行了虚拟筛选.研究结果表明,建立的N-型和P/Q-型VGCC拮抗剂QSAR模型均具有较好的预测能力,交叉验证相关系数(CV-r2)均大于0.89.主成分分析和聚类分析结果表明,虚拟组合多肽库中化合物具有较好的结构多样性和差异性.通过虚拟筛选,得到了具有高预测活性的6个N-型和19个P/Q-型钙离子通道拮抗剂,为进一步的合成和活性评价奠定了理论基础.同时,本文建立的多肽QSAR预测模型和虚拟筛选策略,为其它多肽类化合物的定量构效关系研究和虚拟筛选提供了参考.