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41.
Peptides represent an extensive class of biologically active molecules. They may be used as leads in the development of novel therapeutic agents provided the pharmacophoric information present within them can be translated into non-peptide analogs that lack the peptide backbone and are stable to proteolysis. This is the rationale for peptidomimetic drug design. Frequently, the -turn has been implicated as a conformation important for biological recognition of peptides. Empirical evidence from known peptidomimetics, coupled with a theoretical model of peptide binding and the observation that glycine and proline residues are common within the -turn, has suggested the design of molecules to mimic placement of between two and four of the side-chains. The moderate number of different -turn conformations, combined with the combinatoric nature of side-chain selection complicates the procedure. In this paper, cluster analysis has been used to classify the arrangement of C_ atoms about the various fragments of the -turn. Recombination of the observed patterns provides a general model for the -turn which may be used as an effective screen for potential peptidomimetic scaffolds in chemical databases.  相似文献   
42.
At rare earth mining area, the pollution of heavy metals has been paid little attention. In lotus seeds and soil samples sampled from a typical rare earth elements mining area were detected the contents of eight kinds of heavy metals (Cr, Mn, Cu, Zn, As, Cd, Hg and Pb) to investigate the pollution from rare earth elements mining by ICP-MS (Inductively Coupled Plasma Mass Spectrometry). The results showed that the contents of the heavy metals Cr, Mn, Cu, Zn, As, Cd, Hg and Pb in lotus seeds were 0.25, 86.94, 8.32, 19.76, 0.13, 0.08, 0.01, and 0.20 μg/g in lotus seeds, respectively, and corresponding contents in soil were 27.68, 168.71, 20.23, 47.16, 1.83, 0.13, 0.04, and 23.15 μg/g. These data showed that the contents of heavy metals in lotus seeds from REEs mining area are no higher than reference area and meet national food safety standards of China.  相似文献   
43.
根据微孔磷酸铝合成数据的特点,针对合成数据库中合成参数过多和交叉描述等问题,利用改进的遗传编程算法对具有(6,8)元环的微孔磷酸铝合成参数进行特征提取,优化出新的复合特征来更好地描述磷酸铝合成中溶剂和模板剂的特征,并通过参数进化过程的研究,考察了模板剂和溶剂对产物生成的具体影响,从而指导具有特定结构磷酸铝的定向合成.  相似文献   
44.
The alignment algorithm Statistical Compare (SC) developed by LECO Corporation for the processing of comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC×GC-TOFMS) data was validated and compared to the in-house developed retention time correction and data alignment tool INCA (Integrative Normalization and Comparative Analysis) by a spike-in experiment and the comparative metabolic fingerprinting of a wild type versus a double mutant strain of Escherichia coli (E. coli). Starting with the same peak lists generated by LECO's ChromaTOF software, the accuracy of peak alignment and detection of 1.1- to 4-fold changes in metabolite concentration was assessed by spiking 20 standard compounds into an aqueous methanol extract of E. coli. To provide the same quality input signals for both alignment routines, the universal m/z 73 trace of the trimethylsilyl (TMS) group was used as a quantitative measure for all features. The performance of data processing and alignment was evaluated and illustrated by ROC curves. Statistical Compare performed marginally better at the lower fold changes, while INCA did so at the higher fold changes. Using SC, quantitative precision could be improved substantially by exploiting the signal intensities of metabolite-specific unique (U) m/z ion traces rather than the universal m/z 73 trace. A list of 56 features that distinguished the two E. coli strains was obtained by the SC alignment using m/z U with an estimated false discovery rate (FDR) of <0.05. Ultimately, 23 metabolites could be identified, one additional and five less than with INCA due to the failure of SC to extract unitized m/z U's across all fingerprints with suitable spectral intensities for the latter metabolites.  相似文献   
45.
Interactions between aromatic groups and backbone amide groups in protein environments are characterized both through data mining analyses of X‐ray protein structures and through ab initio molecular orbital calculations on a model complex. The data mining analyses of 1029 X‐ray protein structures elucidate the configurational characteristics of the interaction as well as the positions of the interacting moieties involved. On a statistical average, more than seven such interactions occur in a typical protein structure. The configurations of these interactions are restricted with the face‐to‐face orientation as the preferred arrangement. The interaction occurs mainly within a single peptide chain. Both α‐helix and β‐strand secondary structures provide an almost equal number of backbone amides to participate within this interaction. The interaction energy was evaluated with the supermolecular ab initio method at the MP2 level. It is shown that aromatic–amide(backbone) interactions identified in proteins can achieve a stabilization energy of 3.3 kcal/mol. The interaction involves the entirety of the backbone amide rather than only its amine portion. This study concludes that the interaction between aromatic and backbone amide groups is of general significance to protein structure due to its strength and common occurrence. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 44–60, 2000  相似文献   
46.
    
Perdeuteration of proteins is becoming more commonplace and the assumption is in general that deuteration does not affect protein structure. In this work, the effect of deuteration on structure is examined by data mining, largely of the Cambridge Structural Database but also of the Inorganic Crystal Structure Database, for deuterated and hydrogenated pairs of small‐molecule structures analysed by neutron and X‐ray crystallography. Differences between these small‐molecule structures have been calculated and the results thus far follow the initial assumption. However, functional changes are known, e.g. D2O is toxic to living systems but H2O is not, kinetics change, small pH to pD changes occur, proteins stiffen in D2O and ferroelectrics alter their properties.  相似文献   
47.
As a consequence of the heightened competition on the education market, the management of educational institutions often attempts to collect information on what drives student satisfaction by e.g. organizing large scale surveys amongst the student population. Until now, this source of potentially very valuable information remains largely untapped. In this study, we address this issue by investigating the applicability of different data mining techniques to identify the main drivers of student satisfaction in two business education institutions. In the end, the resulting models are to be used by the management to support the strategic decision making process. Hence, the aspect of model comprehensibility is considered to be at least equally important as model performance. It is found that data mining techniques are able to select a surprisingly small number of constructs that require attention in order to manage student satisfaction.  相似文献   
48.
49.
Human biomonitoring is the assessment of actual internal contamination of chemicals by measuring exposure markers, chemicals or their metabolites, in human urine, blood, serum, and other body fluids. However, the metabolism of chemicals within an organism is extremely complex. Therefore, the identification of metabolites is often difficult and laborious. Several untargeted metabolomics methods have been developed to perform objective searching/filtering of accurate-mass-based LC-MS data to facilitate metabolite identification. In this study, three metabolomics data processing approaches were used for chemical exposure marker discovery in urine with an LTQ-Orbitrap high-resolution mass spectrometry (HRMS) dataset; di-isononyl phthalate (DINP) was used as an example. The data processing techniques included the SMAIT, mass defect filtering (MDF), and XCMS Online. Sixteen, 83, and 139 probable DINP metabolite signals were obtained using the SMAIT, MDF, and XCMS procedures, respectively. Fourteen probable metabolite signals mined simultaneously by the three metabolomics approaches were confirmed as DINP metabolites by structural information provided by LC-MS/MS. Among them, 13 probable metabolite signals were validated as exposure-related markers in a rat model. Six (m/z 319.155, 361.127, 373.126, 389.157, 437.112 and 443.130) of the 13 exposure-related DINP metabolite signals have not previously been reported in the literature. Our data indicate that SMAIT provided an efficient method to discover effectively and systematically urinary exposure markers of toxicant. The DINP metabolism information can provide valuable information for further investigations of DINP toxicity, toxicokinetics, exposure assessment, and human health effects.  相似文献   
50.
This paper presents a framework for finding optimal modules in a delayed product differentiation scenario. Historical product sales data is utilized to estimate demand probability and customer preferences. Then this information is used by a multiple-objective optimization model to form modules. An evolutionary computation approach is applied to solve the optimization model and find the Pareto-optimal solutions. An industrial case study illustrates the ideas presented in the paper. The mean number of assembly operations and expected pre-assembly costs are the two competing objectives that are optimized in the case study. The mean number of assembly operations can be significantly reduced while incurring relatively small increases in the expected pre-assembly cost.  相似文献   
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