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81.
82.
A procedure that rapidly generates an approximate parametric representation of macromolecular surface shapes is described. The parametrization is expressed as an expansion of real spherical harmonic basis functions. The advantage of using a parametric representation is that a pair of surfaces can be matched by using a quasi-Newton algorithm to minimize a suitably chosen objective function. Spherical harmonics are a natural and convenient choice of basis function when the task is one of search in a rotational search space. In particular, rotations of a molecular surface can be simulated by rotating only the harmonic expansion coefficients. This rotational property is applied for the first time to the 3-dimensional molecular similarity problem in which a pair of similar macromolecular surfaces are to be maximally superposed. The method is demonstrated with the superposition of antibody heavy chain variable domains. Special attention is given to computational efficiency. The spherical harmonic expansion coefficients are determined using fast surface sampling and integration schemes based on the tessellation of a regular icosahedron. Low resolution surfaces can be generated and displayed in under 10 s and a pair of surfaces can be maximally superposed in under 3 s on a contemporary workstation. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 383–395, 1999 相似文献
83.
84.
LIN Li * QIU Pei-hong XIE Xia-feng CAO Xu-ni JIN Li-tong . Department of Chemistry Wenzhou Medical College Wenzhou P. R. China . Department of Chemistry East China Normal University Shanghai P. R. China 《高等学校化学研究》2005,21(2):141-144
Introduction Sincecarbonnanotubeswerediscoveredin 1991,theyhaveattractedmuchattentionbecause oftheirremarkablenanostructureswithhighsur- facearea,highelectricalconductivity,goodchemi- calstabilityandsignificantmechanicalstrength[1]. Reportshavealreadybeenpublishedonthecata- lyst[2],nanoscaleelectronicandmechanicalsys- tems[3],andscannedprobemicroscopesandelec- tronfieldemissiontips[4].Itwasreportedthatcar- bonnanotubescouldbemadeintocarbonnan- otubeselectrodesandhavebeensuccessfullyused intheo… 相似文献
85.
To investigate the disposition of unbound cocaine in the rat blood, brain and bile, we demonstrate an in vivo multiple sampling microdialysis system coupled with liquid chromatography for cocaine assay and verified by tandem mass spectrometry. Three microdialysis probes were concurrently inserted into the jugular vein, bile duct and brain striatum of each anesthetized rat. After a period of 2 h post-surgical stabilization, cocaine (10 mg kg(-1)) was administered through the femoral vein. Separation of unbound cocaine from various biological fluids was applied to a reversed-phase C(18) column (250 x 4.6 mm I.D., 5 microm). The mobile phase consisted of acetonitrile--10 mm potassium dihydrogen phosphate buffer (25:75, v/v, pH 4.0) and 0.8% diethylamine at a flow rate of 1 mL min(-1). The UV detector wavelength was set at 235 nm. The results indicate that cocaine penetrates the blood--brain barrier with a rapid distribution. However, unbound cocaine in the bile dialysate was not detectable in the UV detection. We therefore use LC--tandem mass spectrometry to detect the bile fluid after cocaine administration (3 mg kg(-1), i.v.). The results indicate that cocaine goes through hepatobiliary excretion. 相似文献
86.
悬浮液进样流动注射在线微波消解-冷蒸气原子荧光光谱法测定生物和环境样品中的汞 总被引:12,自引:0,他引:12
建立了悬浮液进样流动注射在线微波消解-冷蒸气原子荧光光谱法测定生物和环境样品中Hg的方法。样品分散在50%(V/V)王水中,通过磁力搅拌保证样品溶液的均一性与稳定性。方法的检出限为O.06μ/L。方法简单快速,灵敏度高,样品损失少,而且没有样品交叉污染。应用此方法测定了5种标准参考物质以及5个实际样品中的Hg含量,并与传统的高压焖罐强酸消解方法进行了比较,两种方法所得结果一致,标准参考物质的测定值与标准值很好地吻合。 相似文献
87.
Jon Volden Yngvar Thomassen Tyge Greibrokk Syvert Thorud Paal Molander 《Analytica chimica acta》2005,530(2):263-271
The storage stability of the occupationally frequently occurring compounds, methylethylketone, methylisobutylketone, benzene, toluene, tetrachloroethylene, n-butylacetate, -pinene, β-pinene, limonene and n-decane, has been investigated on the adsorbents Tenax TA, Chromosorb 106 and Carbotrap using thermally desorbable tube type samplers, commonly utilized in ambient and workroom atmospheric measurements. Fifty and 500 ng of each compound were loaded on the various adsorbents tubes, stored at both ambient (20 °C) and refrigerated (4 °C) temperatures and analysed by means of thermal gas chromatography with mass spectrometric detection on days 0, 7, 14 and 28 after exposure. A 90% storage recovery was chosen as acceptance criteria for storage stability, and statistical testing by Student's t-test, analysis of variance and Bonferroni post hoc tests were employed to investigate the effect of the categorical variables storage time, storage temperature and analyte loading on the different adsorbents. Chromosorb 106 showed the overall best behaviour with recoveries of 90% or better for all analytes during the 28-day test period. Tenax TA and Carbotrap yielded lower recoveries and were more influenced by variations in storage time, storage temperature and analyte loading. Refrigerated temperatures were best avoided for storage on Tenax TA, but may increase the recovery of some compounds on Carbotrap (e.g. n-butylacetate). The blank build-up on the adsorbents was also investigated, and Carbotrap and Tenax TA showed no signs of artefact development over time. Chromosorb 106, however, contained inherently more artefacts that build up over time, which in spite of the excellent storage capability, may limit its use in field studies where long storage times are normal. 相似文献
88.
《Electroanalysis》2005,17(8):668-673
A self‐sampling‐and‐flow biosensor was fabricated by sandwiching a nitrocellulose strip on the working electrode side of the double‐sided microporous gold electrodes and a wicking pad on the counter electrode side. The double‐sided microporous electrodes were formed by plasma sputtering of gold on a porous nylon substrate. Sample was taken up to the enzyme‐immobilized working electrode by the capillary action of the front nitrocellulose strip dipped into the sample solution, analyzed electrochemically at the enzyme‐immobilized electrode, and diffuses out to the backside wicking pad through the micropores of the electrodes, constituting a complete flow cell device with no mechanical liquid‐transporting device. Biosensor was formed by co‐immobilizing the glucose oxidase and electron transfer mediator (ferrocene acetic acid) on the thioctic acid self‐assembled monolayer‐modified working electrode. A typical response time of the biosensor was about 5 min with the sensitivity of 2.98 nA/mM glucose, providing linear response up to 22.5 mM. To demonstrate the use of self‐sampling‐and‐flow biosensor, the consumption rate of glucose in the presence of yeast was monitored for five days. 相似文献
89.
Summary The effects of electron beam irradiation on cork volatile compounds was studied at different doses (25, 100, 1000 kGy). Volatiles
were isolated from cork using the dynamic headspace-sampling technique, then identified by gas chromatography-mass spectrometry
(GC-MS). Similar gas chromatographic profiles were obtained for non-irradiated and irradiated corks. Quantitative differences
induced by the three doses were evaluated by calculating peak areas for each compound identified. The quantitative differences
between non-irradiated corks and those irradiated at 25 kGy were significant for only a few substances, whereas significant
quantitative differences were found in samples irradiated at 100 and 1000 kGy. For these doses, the content of volatile compounds
generally increased, especially that of aliphatic hydrocarbons and carbonyl compounds. The behaviour of radiolytic hydrocarbons
indicates that the mechanisms proposed for their formation in irradiated foods could take place even in cork. 相似文献
90.
固体分层取样方案的最优化设计 总被引:1,自引:0,他引:1
本文首次从理论上探讨了取得量对分层取样误差的影响,提出了总取样量一定时各层的最佳取样量和最小取样方差的计算公式,从而为分层取样的最佳取样方案设计提供了理论依据。 相似文献