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61.
Pei J Chen H Liu Z Han X Wang Q Shen B Zhou J Lai L 《Journal of chemical information and modeling》2005,45(6):1920-1933
To address the problems associated with molecular conformations and alignments in the 3D-QSAR studies, we have developed the Flexible Ligand - Atomic Receptor Model (FLARM) 2.0 method. The FLARM 2.0 method has three unique features as compared to other pseudoreceptor model methods: (1) the training ligands are flexibly optimized inside the receptors to achieve minimal docking energies; (2) the receptor atoms are spatially moveable in the process of genetic evolving in order to avoid improper initial receptor shapes; and (3) void receptor sites are specially favored in order to obtain open receptor models that allow large gaps. Advantages of an open model include less noise information, a smaller risk of overfitting, and ease of locating the key interaction sites. The latter two features, inherited from the previous FLARM 1.0 method, can improve the predictive ability of the 3D-QSAR models, while the first feature is newly implemented to relieve the uncertainty caused by improper conformation and alignment. Three FLARM 2.0 case studies were performed, and the results show that FLARM 2.0 models are highly predictive and robust. FLARM 2.0 pseudoreceptor models can correspond well with the pharmacophore models and/or the binding sites of the real protein receptors. 相似文献
62.
The determination of four volatile halocarbons (CHCl3, CCl4, C2HCl3 and C2Cl4) in water by headspace liquid-phase microextraction (HS-LPME) with gas chromatography using a micro electron capture detector (GC-μECD) is described. The effects of the type and volume of the extraction solvent, headspace volume, stirring rate, extraction temperature and time and ionic strength on the extraction performance are investigated and optimized. The developed protocol yields a linear calibration curve in the concentration range from 0.05 to 50 µg L?1 for the target analytes; the detection limits ranged from 0.003 to 0.146 µg L?1 and the relative standard deviation (R.S.D.) values below 8.45%. The results demonstrate that HS-LPME followed with GC-μECD is a simple and reliable technique for the determination of volatile halocarbons in water samples. 相似文献
63.
N—(β—羧丙酰基)异鲁米诺的电致化学发光行为及其机理探讨 总被引:1,自引:0,他引:1
本进行了N-(β-羧丙酰基)异鲁米诺的电致化学发光行为的研究。采用正矩形液脉冲电压,在KOH-KCl-H2O2-(pH11.6)介质中,N-(β-羧丙酰基)异鲁米诺测定的线性范围为4.0×10^-10 ̄7.0×10^-8mol/L,检出限为2.0×10^-10mol/L。本对此体系的电致化学发光机理进行了探讨。 相似文献
64.
SincethediscoveryofphosphoniumylidebyWittig',carbanionsstabilizedbyadjacentfifthorsixthgrouponiumionshavebeendevelopedasavaluablereactiveintermediate.However,despitethegreateffortsinylidechemistryinthepastfewdecades',relativelylittleisknownaboutthethermodynamicstabilitiesofylidecarbanions.Itiswellknowthatthequantitativemeasuresofthecarbanionstabilityhavecontributedagreatdealtothedevelopmentoforganicchemistry,thereforeitshouldbeexpectedthattheknowledgeaboutylidestabilitywillalsoprovidavaluableg… 相似文献
65.
Pei Yuan Wu 《Integral Equations and Operator Theory》1984,7(6):899-904
If T is a contraction on the Hilbert space H and there is an invariant subspace K for T such that T/K is similar to a backward shift, then T is reflexive. If similarity is replaced by quasi-similarity, then the same conclusion holds under the additional condition that the defect index of T be finite.This research was partially supported by National Science Council (Republic of China). 相似文献
66.
Projection-reconstruction (PR) NMR enables rapid collection of multidimensional NMR data. NOESY represents a particularly difficult challenge for currently existing reconstruction algorithms, as it requires the quantitative reconstruction of an unknown number of peaks, at full sensitivity. We have demonstrated the successful application of PR-NMR to NOESY by determining the 4D methyl/amide NOESY spectrum of a 29 kDa protein, human carbonic anhydrase II, from 2D projections, using filtered backprojection for reconstruction. Compared with a 3D control spectrum, all expected peaks were faithfully reconstructed, with correct volumes and with no artifacts. Filtered backprojection thus provides a way to obtain high-resolution 4D NOESY data in the time required for conventional 3D data collection. 相似文献
67.
A novel approach to the detection of estriol using a flow injection system coupled to enhanced chemiluminescent immunoassay
was developed based on noncompetitive immunoassay formats. A conjugated estriol-ovalbumin immobilized immunoaffinity column
was inserted into the flow system to trap the unbound horseradish peroxidase (HRP)-labeled antibody after an off-line incubation
of estriol and HRP-labeled anti-estriol antibody. The trapped enzyme conjugate was detected by the injection of chemiluminescent
substrates to produce enhanced chemiluminescence. The linear range for the determination of estriol is 10.0 to 400 ng · mL−1 with a correlation coefficient of 0.996 and a detection limit of 5.0 ng · mL−1. The total time for sampling and chemiluminescent detection of one sample is 400 seconds after 30 min of pre-incubation.
The results for pregnancy serum samples obtained by this method are in good agreement with those obtained using ELISA. 相似文献
68.
以皮胶原纤维为基质,通过交联剂分别将黑荆树单宁和杨梅单宁固化在胶原纤维上制备吸附材料。实验表明,这两种吸附材料对稀土金属离子La^3+有很好的吸附作用。在pH为4.5的条件下,当吸附剂用量为0.1 g,La^3+初始浓度为9.952 mmol·L^-1,固化杨梅单宁的平衡吸附量为0.388 mmol·g^-1,比固化黑荆树单宁略大,其吸附平衡均符合Freundlich方程。进一步研究了固化杨梅单宁的吸附动力学、温度、pH值等对吸附平衡的影响。结果表明,温度对吸附平衡的影响不明显;pH值对吸附平衡有较大影响,在适当范围内提高pH值会增加平衡吸附量;吸附动力学可用拟二级速度方程来描述。当吸附温度为293 K时,由拟二级速率方程计算所得的平衡吸附量与实测的平衡吸附量误差在3%以内。同时固化杨梅单宁也具有良好的柱动力学特性。 相似文献
69.
This study examines the reagent gas pressure and ion source temperature dependence for dimethyl ether chemical ionization (DME CI) mass spectra recorded with an external source ion trap mass spectrometer (ITMS). Information for better controls of the reagent gas pressure in order to obtain fair CI spectra is provided. The origin of M+? ions observed in DME CIMS is discussed in detail. Furthermore, the ion source temperature effect on the DME CI is also investigated. 相似文献
70.
ZuPeiLIANG YaQingFENG ShuXianMENG ZhiYanLIANG 《中国化学快报》2005,16(1):135-138
Urease was immobilized onto the glutaraldehyde cross-linked chitosan beads that were prepared under microwave irradiation. The activity and the yield of activity of immobilized urease was 10.83 U/g B and 47.7%, respectively. The conditions of urease immobilization were optimized. The properties of the immobilized urease were investigated and compared with that of the free enzyme. 相似文献