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Recent research has shown that a phase transformation of diamond to a different form of carbon is involved when diamonds are polished in the traditional fashion. The question as to how this phase transformation is activated and maintained to produce high wear rates is of great technological interest since it may radically change the way we view the processing of diamond. This paper describes the use of Raman spectroscopy to examine debris produced on the diamond polishing wheel, both during its preparation and during polishing. In addition, polished diamond surfaces were examined for the possible existence of non-diamond surface layers in an attempt to identify material removal mechanisms. Raman spectroscopy proves ideal for these analyses because its relatively high spatial resolution is well suited to the analysis of small wear features and debris particles, and because of the wealth of information it reveals about chemical structure. This level of structural information has been lacking in previous analyses of diamond polishing debris. In addition to the non-diamond carbon found in the wear debris, significant quantities of two iron oxides, magnetite (Fe3O4) and haematite (α-Fe2O3), were also found. An interesting observation was that a transformation from magnetite to haematite could be induced either by using high power laser excitation or by frictional heating during polishing. It is suggested that some of the Raman peaks previously attributed to lonsdaleite might better be explained by the presence of these oxides. 相似文献
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IP Waicheung 《中国科学A辑(英文版)》2006,49(9):1211-1222
In the nonparametric regression models, a homoscedastic structure is usually assumed. However, the homoscedasticity cannot be guaranteed a priori. Hence, testing the heteroscedasticity is needed. In this paper we propose a consistent nonparametric test for heteroscedasticity, based on wavelets. The empirical wavelet coefficients of the conditional variance in a regression model are defined first. Then they are shown to be asymptotically normal, based on which a test statistic for the heteroscedasticity is constructed by using Fan's wavelet thresholding idea. Simulations show that our test is superior to the traditional nonparametric test. 相似文献
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Roumen L Van Hoof B Pieterse K Hilbers PA Custers EM Plate R De Gooyer M Beugels IP Emmen JM Leysen D Smits JF Ottenheijm HC Hermans JJ 《Journal of computational chemistry》2011,32(11):2441-2448
The biosynthesis of the mineralocorticoid hormone aldosterone involves a multistep hydroxylation of 11-deoxycorticosterone at the 11- and 18-positions, resulting in the formation of corticosterone and 18-hydroxycorticosterone, the final precursor of aldosterone. Two members of the cytochrome P450 11B family, CYP11B1 and CYP11B2, are known to catalyze these 11- and 18-hydroxylations, however, only CYP11B2 can oxidize 18-hydroxycorticosterone to aldosterone. It is unknown what sequence of hydroxylations leads to the formation of 18-hydroxycorticosterone. In this study we have investigated which of the possible conversion paths towards formation of 18-hydroxycorticosterone and aldosterone are most likely from the ligand perspective. Therefore, we combined quantum mechanical investigations on the steroid conformations of 11-deoxycorticosterone and its ensuing reaction intermediates with Fukui indices calculations to predict the reactivity of their carbon atoms for an attack by the iron-oxygen species. Both F(-) and F(0) were calculated to account for different mechanisms of substrate conversion. We show which particular initial conformations of 11-deoxycorticosterone and which conversion paths are likely to result in the successful synthesis of aldosterone, and thereby may be representative for the mechanism of aldosterone biosynthesis by CYP11B2. Moreover, we found that the most likely path for aldosterone synthesis coincides with the substrate conformation proposed in an earlier publication. To summarize, we show that on a theoretical and strictly ligand-directed basis only a limited number of reaction paths in the conversion of 11-deoxycorticosterone to aldosterone is possible. Despite its theoretical nature, this knowledge may help to understand the catalytic function of CYP11B1 and CYP11B2. 相似文献
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IP WaiCheung 《中国科学A辑(英文版)》2008,(12)
AR and bilinear time series models are expressed as time series chain graphical models, based on which, it is shown that the coefficients of AR and bilinear models are the conditional correlation coefficients conditioned on the other components of the time series. Then a graphically based procedure is proposed to test the significance of the coeffcients of AR and bilinear time series. Simulations show that our procedure performs well both in sizes and powers. 相似文献
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Roumen L Sanders MP Pieterse K Hilbers PA Plate R Custers E de Gooyer M Smits JF Beugels I Emmen J Ottenheijm HC Leysen D Hermans JJ 《Journal of computer-aided molecular design》2007,21(8):455-471
Aldosterone is synthesised by aldosterone synthase (CYP11B2). CYP11B2 has a highly homologous isoform, steroid 11β-hydroxylase
(CYP11B1), which is responsible for the biosynthesis of aldosterone precursors and glucocorticoids. To investigate aldosterone
biosynthesis and facilitate the search for selective CYP11B2 inhibitors, we constructed three-dimensional models for CYP11B1
and CYP11B2 for both human and rat. The models were constructed based on the crystal structure of Pseudomonas Putida CYP101 and Oryctolagus Cuniculus CYP2C5. Small steric active site differences between the isoforms were found to be the most important determinants for the regioselective
steroid synthesis. A possible explanation for these steric differences for the selective synthesis of aldosterone by CYP11B2
is presented. The activities of the known CYP11B inhibitors metyrapone, R-etomidate, R-fadrazole and S-fadrazole were determined using assays of V79MZ cells that express human CYP11B1 and CYP11B2, respectively. By investigating
the inhibitors in the human CYP11B models using molecular docking and molecular dynamics simulations we were able to predict
a similar trend in potency for the inhibitors as found in the in vitro assays. Importantly, based on the docking and dynamics
simulations it is possible to understand the enantioselectivity of the human enzymes for the inhibitor fadrazole, the R-enantiomer being selective for CYP11B2 and the S-enantiomer being selective for CYP11B1. 相似文献
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