Artificial ribonucleases 6. Ribonuclease activity of tetrapeptides based on amino acids involved in the catalytic site of RNase T1

Tetrapeptides based on amino acids involved in the catalytic site of RNase T1 were synthesized. These peptides interact with a 96-mer fragment of HIV-1 RNA, which results in phosphodiester bonds splitting. The efficacy of RNA cleavage depends on the mutual arrangement of oppositely charged amino acids (Glu and Arg or Lys) in a peptide. The introduction of an additional cationic fragment (based on bis-quaternary salts of 1,4-diazabicyclooctane) into an RNase mimetic leads to a considerable increase in the efficiency of RNA depolymerization. For Part 5, see Ref. 1. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2596–2604, November, 2005.     

Bionic jumping dynamics of the musculoskeletal leg mechanism for quadruped robots

As the pneumatic artificial muscle(PAM) has flexibility properties similar to biological muscle which is widely used in robotics as one kind of actuators,the bionic mechanism driven by PAMs becomes a hot spot in robotics.In this paper,a kind of musculoskeletal leg mechanism driven by PAMs is presented,which has three joints driven by four PAMs.The jumping movement is divided into three phases.The forward and inverse kinematics of the leg mechanism in different jumping phases is derived.Considering the ground reaction force between feet and environment,the dynamic in different jumping phases is analyzed by Lagrange method,then the relationship between PAM driving force and the joints angular displacement,angular velocity,angular acceleration during one jumping cycle is obtained,which will lay a foundation for the jumping experiment of the musculoskeletal leg mechanism.     

基于多基因遗传规划的矿石品位估计

由于矿床形成过程复杂、控制因素多,导致估计矿石品位相对困难.尽量降低矿床预测中的估计误差对矿产资源的开发和利用是至关重要的.克立格法被认为是最佳的品位估计方法,其必须满足对于品位空间分布的平稳性和内蕴假设.但实践上,大部分的品位数据具有稀疏、不规则而复杂的空间分布,这有时会导致克立格法违反平稳性和内蕴假设.本文提出基于多基因遗传规划的矿石品位估计方法,并将其与克立格法进行对比.结果显示,基于多基因遗传规划的方法不需要关于空间分布的假设.这样,简化了实施矿体品位预测的条件,并能取得较好的预测结果,可应用于复杂矿体品位的预测.     

神经网络自变量输入模式的视电阻率求解算法

根据瞬变电磁场理论公式中的响应和自变量之间的关系特点,提出用非线性方程模式的 BP 神经网络求解电阻率。通过构造单输入单输出网络结构,建立以不同时间点上的电流归一化的感应电压值为输入、视电阻率值为输出的神经网络,来拟合瞬变电磁场的二次涡流曲线。利用数值方法计算出的数据验证该训练网络的精确性,比较了不同算法对训练精度和收敛速度产生的影响。以重庆大学某处的防空洞探测实验为例验证了该算法的有效性,该算法避开具体的复杂电磁场计算或数值反问题计算,从而实现电阻率快速计算,为快速成像准备必要条件。     

采用分区场能切换法的路径规划

为解决改进人工势场法应用中出现的路径规划失败问题,提出了分区场能切换法,其包括地图标定和算法设计.先对地图中的障碍物按不同的形状进行分类标定,然后设定最小单元,设立绝对防御区和缓冲区.在不同的区域基于改进人工势场法重新设计算法,使机器人在绝对防御区只受斥力,在缓冲区受到斥力和引力,在缓冲区外只受引力,从而保证机器人往目标运动的过程中能快速靠近并成功避开障碍物.通过Matlab仿真实验,在标定好的地图中分别采用改进人工势场法和分区场能切换法,证明了所提方法的可靠性.     

基于运营系统的出租车出行需求短时预测模型

出租车系统作为城市交通运输系统的重要组成部分,其宏观规划和调度管理的合理性决定了出租车服务质量.本文主要研究出租车乘客出行需求估计及预测,为出租车规划和实时调度提供数据支持.首先,分析了出租车定位系统和计费系统,改进了传统出租车需求网格划分方法,考虑了地形、建筑群和道路网络特征,保持了网格自身出行特性的完整性.其次,根据实时收集的出租车数据,建立了易于计算的出行需求估计方法.最后,以实际数据为基础,对影响短时出行量的主要变量进行了相关性分析,提出了基于人工神经网络的短时需求预测模型,根据相关性分析确定了模型结构.以实际获取的出租车数据为例,验证了提出的需求估计和预测模型.结果证明:相比于传统自回归滑动平均模型,提出的人工神经网络模型其平均绝对误差百分比提高了32%.此外,人工神经网络模型的绝对误差百分比超过50%的概率低于10%,而自回归滑动平均模型高达23%.     

The Guanidinium Unit in the Catalysis of Phosphoryl Transfer Reactions: From Molecular Spacers to Nanostructured Supports

Examples of guanidinium‐based artificial phosphodiesterases are illustrated in this review article. A wide set of collected catalytic systems are presented, from the early examples to the most recent developments of the use of this unit in the design of supramolecular catalysts. Special attention is dedicated to illustrate the operating catalytic mechanism and the role of guanidine/ium units in the catalysis. One or more of these units can act by themselves or in conjunction with other active units. The analogy with the mechanism of enzymatic systems is presented and discussed. In the last part of this overview, recent examples of guanidinophosphodiesterases based on nanostructured supports are reported, namely gold‐monolayer‐protected clusters and polymer brushes grafted to silica nanoparticles. The issue of the dependence of the catalytic performance on the preorganization of the spacer is tackled and discussed in terms of effective molarity, a parameter that can be taken as a quantitative measurement of this preorganization for both conventional molecular linker and nanosized supports.     

随机缺陷对PVA-ECC多裂纹破坏的影响

通过引入合适尺寸的低强度颗粒作为人造初始缺陷以提高PVA-ECC多重饱和裂纹破坏的性能。根据细观力学和断裂力学理论提出发生应变强化和多裂纹破坏的能量与强度准则,试验中引入与PVA-ECC中最大的固有孔洞尺寸大小相当的Norlite人造缺陷尺寸。进行了轴向受拉PVA-ECC试件中仅含有天然缺陷和引入人工缺陷后多重裂纹的对比破坏试验。结果表明,PVA-ECC材料的延性和应变强化等性能取决于基体断裂强度以及缺陷分布等特性,缺陷数量较少时裂纹数量不会达到饱和状态,纤维最大桥联应力要求只有在缺陷尺寸超过一定临界值时才能激发萌生裂纹从而导致多重饱和裂纹破坏。Norlite人造缺陷可以有效地改善水泥基复合材料的延性和应变强化性能。     

Data Compression for a Voltammetric Electronic Tongue Modelled with Artificial Neural Networks

Abstract

In the study of voltammetric electronic tongues, a key point is the preprocessing of the departure information, the voltammograms which form the response of the sensor array, prior to classification or modeling with advanced chemometric tools. This work demonstrates the use of the discrete wavelet transform (DWT) for compacting these voltammograms prior to modeling. After compression, a system based on artificial neural networks (ANNs) was used for the quantification of the electroactive substances present, using the obtained wavelet decomposition coefficients as their inputs. The Daubechies wavelet of fourth order permitted an effective compression up to 16 coefficients, reducing the original dimension by ca. 10 times. The case studied is a mixture of three oxidizable amino acids:tryptophan, cysteine, and tyrosine. With the reduced information, one ANN per specie was trained using the Bayesian regularization algorithm. The proposed procedure was compared with the more conventional treatments of downsampling the voltammogram, or its feature extraction employing principal component analysis prior to ANNs.     

Fragmentation of organic ions bearing fixed multiple charges observed in MALDI MS

Matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry (MALDI TOF MS) was used to analyze a series of synthetic organic ions bearing fixed multiple charges. Despite the multiple intrinsic charges, only singly charged ions were recorded in each case. In addition to the pseudo‐molecular ions formed by counterion adduction, deprotonation and electron capture, a number of fragment ions were also observed. Charge splitting by fragmentation was found to be a viable route for charge reduction leading to the formation of the observed singly charged fragment ions. Unlike multivalent metal ions, organic ions can rearrange and/or fragment during charge reduction. This fragmentation process will evidently complicate the interpretation of the MALDI MS spectrum. Because MALDI MS is usually considered as a soft ionization technique, the fragment ion peaks can easily be erroneously interpreted as impurities. Therefore, the awareness and understanding of the underlying MALDI‐induced fragmentation pathways is essential for a proper interpretation of the corresponding mass spectra. Due to the fragment ions generated during charge reduction, special care should be taken in the MALDI MS analysis of multiply charged ions. In this work, the possible mechanisms by which the organic ions bearing fixed multiple charges fragment are investigated. With an improved understanding of the fragmentation mechanisms, MALDI TOF MS should still be a useful technique for the characterization of organic ions with fixed multiple charges.