碎纸片的拼接复原方法研究

本文研究了来自同一页印刷品的中、英文文字文件,在规则的横、纵切割方式下,碎纸片的拼接复原方法.文中利用碎纸片图片边缘灰度值数据的匹配度和行间距、字高等文字排版数据,建立了一系列拼接复原模型.首先对仅纵切方式下的碎纸片拼接问题,建立了基于碎片边缘匹配的图像拼接复原模型,根据碎片边缘灰度值向量间的距离来衡量两张图片的匹配度.然后对中、英文碎纸片分别提出基于像素点投影和灰度计数的分类方法,将处在同一行的碎片分为一类,使用拼接复原模型完成行内的拼接.最后通过行间距信息完成了行与行之间的匹配,从而完成了整份文件的拼接复原.     

样品稀释对毛细管电泳分离检测DNA片段的影响

通过理论推导和实验验证表明;适当稀释DNA样品溶液,采用流体力学进样或电动进样都不会较大地减低峰高,而DNA片段毛细管电泳的分离效率和分离度还能有所提高。采用稀释样品的方法可提高DNA样品的使用效率。采用羟乙基纤维素无胶筛分介质分离了DNA片段。用激光诱导荧光（氩离子激光器,488nm）电荷耦合器件检测。用低浓度的筛分介质（0．4％）分离了分子质量较大的ADNA－HindⅢ全部8个片段（12bp～23130bP）。用高浓度的筛分介质（1．6％）分离分子质量较小的pBR322－HaeⅢ22个片段（18bp～587bp）。     

Analyzing patterns between regular secondary structures using short structural building blocks defined by a hidden Markov model

Hidden Markov models were used to identify recurrent short 3D structural building blocks (SSBBs) describing protein backbones. Polypeptide chains were broken down into successive short segments defined by their inter-alpha-carbon distances. Fitting the model to a database of nonredundant proteins identified 12 distinct SSBBs and described the preferred pathways by which SSBBs were assembled to form the 3D structure of the proteins. Protein backbones were labelled in terms of these SSBBs. The observed SSBB preferences for fragments located between regular secondary structures suggested that they depended more on the following regular structure than on the preceding one. Extraction of repeated series of SSBBs between regular secondary structures showed some structural specificity within different connection types. These results confirm that SSBBs can be used as building blocks for analyzing protein structures, and can yield new information on the structures of the coils flanking secondary structures. Received: 14 May 1998 / Accepted: 4 August 1998 / Published online: 16 November 1998     

Evidence of self-affine multiplicity fluctuation of target residues in ^84Kr-AgBr interactions at 1.7 AGeV

Self-affine multiplicity scaling is investigated in the framework of a two-dimensional factorial moment methodology using the concept of the Hurst exponent （H）. Analyzing the experimental data of target evaporated fragments emitted in ^84Kr-AgBr interactions at 1.7 AGeV revealed that the best power law behavior is exhibited for H = 0.3 indicating a self-arlene multiplicity fluctuation pattern. A signal of multifractality is also observed from knowledge of the anomalous fractal dimension dq extracted from the intermittency exponent aq of the anisotropic phase space scenario.     

Chemoinformatics Analyses of Tau Ligands Reveal Key Molecular Requirements for the Identification of Potential Drug Candidates against Tauopathies

Tau is a highly soluble protein mainly localized at a cytoplasmic level in the neuronal cells, which plays a crucial role in the regulation of microtubule dynamic stability. Recent studies have demonstrated that several factors, such as hyperphosphorylation or alterations of Tau metabolism, may contribute to the pathological accumulation of protein aggregates, which can result in neuronal death and the onset of a number of neurological disorders called Tauopathies. At present, there are no available therapeutic remedies able to reduce Tau aggregation, nor are there any structural clues or guidelines for the rational identification of compounds preventing the accumulation of protein aggregates. To help identify the structural properties required for anti-Tau aggregation activity, we performed extensive chemoinformatics analyses on a dataset of Tau ligands reported in ChEMBL. The performed analyses allowed us to identify a set of molecular properties that are in common between known active ligands. Moreover, extensive analyses of the fragment composition of reported ligands led to the identification of chemical moieties and fragment combinations prevalent in the more active compounds. Interestingly, many of these fragments were arranged in recurring frameworks, some of which were clearly present in compounds currently under clinical investigation. This work represents the first in-depth chemoinformatics study of the molecular properties, constituting fragments and similarity profiles, of known Tau aggregation inhibitors. The datasets of compounds employed for the analyses, the identified molecular fragments and their combinations are made publicly available as supplementary material.     

Optimization of hydrogen storage capacity in silica-supported low valent Ti systems exploiting Kubas binding of hydrogen

Silica-based materials grafted with low valent Ti fragments for Kubas-type binding of hydrogen were optimized for hydrogen adsorption capacity by varying the surface area, pore size, loading levels, and type of organometallic precursor. All materials were characterized by XRD, nitrogen adsorption, and XPS where appropriate. The surface area of HMS silica was optimized by varying silica-to-surfactant molar ratio, and also by tuning the pore size by varying the surfactant’s carbon chain length (C₆, C₈, C₁₀, C₁₂). Then Ti fragments originating from either benzyl, allyl, or methyl Ti precursors were grafted onto the optimal HMS surface at different loading levels to arrive at Ti grafted HMS materials with H₂ storage capacities and binding properties superior to those previously reported by our group for benzyl Ti (III) species on silica. HMS prepared with dodecylamine using a silica:surfactant ratio of 3:1 and subsequently grafted with 0.2 M equiv. of TiBz₄ had the highest H₂ adsorption at 2.45 wt% at 77 k and 60 atm, which equates to an average of 3.98 H₂ molecule per Ti metal center, just one H₂ molecule short of the theoretical saturation limit of 5 H₂/Ti predicted by the 18-electron rule. The H₂ adsorption capacities of Me₃Ti-HMS and Allyl₃Ti-HMS prepared using the same optimized sample of C₁₂-HMS silica at a 3:1 Si:surfactant ratio possessed H₂ adsorption values corresponding to 2.4 and 2.27 H₂ per Ti center, respectively, at 60 atm and 77 K. This performance level is significantly lower than that of the benzyl Ti (III) system. The binding enthalpies of the benzyl Ti (III) material increase with H₂ coverage to 23 kJ/mol, while the enthalpies for the newly synthesized Me₃Ti-HMS and Allyl₃Ti-HMS materials increase with H₂ coverage to a maximum of 2.66 and 4.17 kJ/mol, respectively. XPS studies on these materials suggested a trend in π-back donating ability on the Ti (III) centers of methyl > allyl > benzyl, opposite that observed experimentally. The reason for the diminished performance of the allyl and methyl Ti (III) systems may thus be related to the presence of THF ligands blocking coordination sites in the allyl and methyl systems. THF is not present in the benzyl system because this solvent is not required for synthesis.     

High-sensitive analysis of DNA fragments by capillary gel electrophoresis using transient isotachophoresis preconcentration and fluorescence detection

In this report aimed on further development of a high-sensitivity capillary gel electrophoresis (CGE) method for analysis of DNA fragments, we firstly explored online transient isotachophoresis (tITP) preconcentration combined with fluorescence detection (FD). The fluorescence signal (excitation: 488 nm; emission: 590 nm) was generated using the intercalating dye of ethidium bromide (EB). It was found when the leading electrolyte (LE) was injected behind the sample zone, such a special tITP mode has significant advantages to solve the bubble formation issue and to improve the analytical performance stability. Two standard DNA samples, a 50 bp DNA step ladder and the φX174/HaeIII digest, were used to evaluate the qualitative and quantitative abilities of the tITP-FD approach. A highly diluted sample (10,000-fold in the water, e.g. the φX174/HaeIII digest diluted from 500 μg/ml to the 50 ng/ml level) was enriched and detected; the LOD was down to 0.09 ng/ml for the 72 bp fragment, apparently improved more than 1000-fold in comparison with UV detection. Although the RSD of peak areas (n = 3) was around 15.5% for the sample was electrokinetically injected, good linearity of peak area response showed that the proposed method is suitable for quantitative analysis.     

冲击波加载下TNT的初始反应路径及产物光谱特征研究

本文首先通过量子分子动力学方法结合多尺度冲击技术研究固相TNT晶体在冲击波加载下的初始分解反应路径及其产物组分变化.通过综合分析键长变化、电子布居和中间产物的存在寿命三个要素给出了不同冲击波速(3-15 km/s)下2类可能的初始分解路径:在低速冲击下(≤7 km/s),TNT发生部分分解和聚合,分解主要源于C-NO₂键的断裂,初始分解产物以NO₂为主;在高速冲击下(≥9 km/s)则发生完全分解,分解主要始于六元环的形成,即NO₂基团上的O与相邻CH₃基团上的H相结合,然后六元环被打破,生成了OH自由基,初始分解产物以CN、CO、C₂和OH为主.另外,根据模拟数据我们从理论上给出了TNT(ρ₀=1.7 g/cm~3)冲击Hugoniot关系为U_s=3.377+1.363 u.随后以分子光谱理论为基础,采用含时密度泛函理论获取这些主要分解产物的紫外可见吸收谱、荧光发射谱及振动分辨的荧光发射谱.此项研究有助于我们深入认识TNT高温高压状...     

中子诱发232Th裂变初始碎片质量及动能分布Monte-Carlo研究

随着第四代反应堆以及先进核能利用系统的发展,对中子核数据提出了高精度、多核素、宽能区的新要求.目前,中国核数据评价库(CENDL库)中相关核裂变的数据较缺失,不足以满足当前核能发展的需求.因此,建立面向中子核数据需求的可靠计算方法和工具变得极为重要.本文基于Monte-Carlo方法建立了裂变碎片质量动能计算模型,研究了中低能中子诱发²³²Th(n,f)反应发射中子前裂变碎片的分布特性.对于裂变碎片质量分布,本模型计算结果与实验值最大偏差约1%,与GEF, TALYS程序计算结果 (与实验值最大偏差约2%)相比具有一定优势.对于发射中子前裂变碎片动能分布,本模型计算结果与实验数据一致.结果表明,所发展的计算模型能够较好地预测²³²Th(n,f)反应发射中子前裂变碎片数据,为中子诱发锕系核裂变反应计算提供一种新思路.