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961.
Shahul H. Nilar Ngai Ling Ma Thomas H. Keller 《Journal of computer-aided molecular design》2013,27(9):783-792
The one-dimensional model of Hann et al. (J Chem Inf Comput Sci 41(3):856–864) has been extended to include reverse binding and wrap-around interaction modes between the protein and ligand to explore the complete combinatorial matrix of molecular recognition. The cumulative distribution function of the Maxwell–Boltzmann distribution has been used to calculate the probability of measuring the sensitivity of the interactions as the asymptotic limits of the distribution better describe the behavior of the interactions under experimental conditions. Based on our model, we hypothesized that molecules of lower complexity are preferred for target based screening campaigns, while augmenting such a library with moieties of moderate complexities maybe better suited for phenotypic screens. The validity of the hypothesis has been assessed via the analysis of the hit rate profiles for four ChemBL datasets for enzymatic and phenotypic screens. 相似文献
962.
Yuming Guo Feifei Wang Jie Zhang Lin Yang Xiaoman Shi Qilong Fang Xiaoming Ma 《Research on Chemical Intermediates》2013,39(6):2407-2415
Using three different amino acids (AAs) as organic matrices, including the highly nonpolar hydrophobic l-valine, the positively charged l-arginine and the less polar uncharged l-serine, calcium carbonate (CaCO3) with different morphologies and polymorphs were synthesized by a facile gas diffusion reaction based on biomimetic strategy. Compared with the control cubic calcite obtained in the absence of AAs, the product from l-valine was cubic calcite aggregates assembled by nano-platelets. The product from l-arginine was spherical vaterite aggregates assembled by spherical nanoparticles. The product from l-serine was the mixture of cubic calcite and spherical vaterite. The structures and properties of the side chains of the AAs exerted the significant effects on the nucleation and growth of the CaCO3. The formation mechanisms of the CaCO3 in the presence of AAs are preliminarily discussed. The results suggest that the polymorphs and morphologies of the inorganic nanomaterials might be easily adjusted through the careful selection of the organic matrices. 相似文献
963.
A series of BaDyxFe12?xO19 ferrite microfibres have been synthesized from metal nitrates and citric acid by the sol–gel method. TG-DSC, XRD, FTIR, FESEM, TEM and VSM were employed to characterize the thermal decomposition process, crystallite sizes, structure and magnetic properties of ferrite microfibres. The effect of calcined temperature, holding time, ion substitution on structure, magnetic properties of barium ferrite microfibres was investigated. The nanoparticle growth mechanism of ferrite microfibres was discussed. The results indicated that the hexaferrite phase was formed at 750 °C and Dy3+ ions entered the magnetoplumbite lattice. However, the reflections shift to a lower angle and the characteristic peaks of ferrite microfibres in FTIR shift to the lower wavenumber with the Dy content increasing. The VSM results shown that saturation magnetization (M s ) gradually increased with calcined temperature increasing and holding time prolonging, while coercive force (H c ) revealed an increase at first and then decreases. With the Dy content increasing, the M s achieved values of M s = 50 emu?g?1 (297 K) and 70 emu?g?1 (77 K) and the H c value shown a continuous reduction from 515 kA??m?1 (297 K) and 435 kA?m?1 (77 K) (x = 0.0) to 242 and 215 kA?m?1 (x = 0.4). 相似文献
964.
965.
Shuwen Li Zhengping Dong Honglei Yang Shujing Guo Galian Gou Ren Ren Zhejun Zhu Prof. Jun Jin Jiantai Ma 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(7):2384-2391
A new catalyst consisting of ionic liquid (IL)‐functionalized carbon nanotubes (CNTs) obtained through 1,3‐dipolar cycloaddition support‐enhanced electrocatalytic Pd nanoparticles (Pd@IL(Cl?)‐CNTs) was successfully fabricated and applied in direct ethanol alkaline fuel cells. The morphology, structure, component and stability of Pd@IL(Cl?)‐CNTs were systematic characterized by transmission electron microscopy (TEM), high‐resolution transmission electron microscopy (HRTEM), Raman spectra, thermogravimetric analysis (TGA) and X‐ray diffraction (XRD). The new catalyst exhibited higher electrocatalytic activity, better tolerance and electrochemical stability than the Pd nanoparticles (NPs) immobilized on CNTs (Pd@CNTs), which was ascribed to the effects of the IL, larger electrochemically active surface area (ECSA), and greater processing performance. Cyclic voltammograms (CVs) at various scan rates illustrated that the oxidation behaviors of ethanol at all electrodes were controlled by diffusion processes. The investigation of the different counteranions demonstrated that the performance of the IL‐CNTs hybrid material was profoundly influenced by the subtly varied structures of the IL moiety. All the results indicated that the Pd@IL(Cl?)‐CNTs catalyst is an efficient anode catalyst, which has potential applications in direct ethanol fuel cells and the strategy of IL functionalization of CNTs could be available to prepare other carbonaceous carrier supports to enhance the dispersivity, stability, and catalytic performance of metal NPs as well. 相似文献
966.
Dr. Yan‐Fen Fang Prof. Wan‐Hong Ma Prof. Ying‐Ping Huang Prof. Gen‐Wei Cheng 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(9):3224-3229
The band structure of multicomponent semiconductor photocatalysts, as well as their reactivity distinction under different wavelengths of light, is still unclear. BiOBr, which is a typical multicomponent semiconductor, may have two possible valence‐band structures, that is, two discrete valence bands constructed respectively from O 2p and Br 4p orbitals, or one valence band derived from the hybridization of these orbitals. In this work, aqueous photocatalytic hydroxylation is applied as the probe reaction to investigate the nature and reactions of photogenerated holes in BiOBr. Three organic compounds (microcystin‐LR, aniline, and benzoic acid) with different oxidation potentials were selected as substrates. Isotope labeling (H218O as the solvent) was used to determine the source of the O atom in the hydroxyl group of the products, which distinguishes the contribution of different hydroxylation pathways. Furthermore, a spin‐trapping ESR method was used to quantify the reactive oxygen species (.OH and .OOH) formed in the reaction system. The different isotope abundances of the hydroxyl O atom of the products formed, as well as the reverse trend of the .OH/.OOH ratio with the oxidative resistance of the substrate under UV and visible irradiation, reveal that BiOBr has two separate valence bands, which have different oxidation ability and respond to UV and visible light, respectively. This study shows that the band structure of semiconductor photocatalysts can be reliably analyzed with an isotope labeling method. 相似文献
967.
Prof. Dr. Lutz F. Tietze Dr. Ling Ma Johannes R. Reiner Stefan Jackenkroll Sven Heidemann 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(26):8610-8614
Blennolide A can be synthesized through an enantioselective domino‐Wacker/carbonylation/methoxylation reaction of 7 a with 96 % ee and an enantioselective Wacker oxidation of 7 b with 89 % ee. Further transformations led to the α,β‐unsaturated ester (E)‐ 17 , which was subjected to a highly selective Michael addition, introducing a methyl group to give 18 a . After a threefold oxidation and an intramolecular acylation, the tetrahydroxanthenone 4 was obtained, which could be transformed into (?)‐blennolide A (ent‐ 1 ) in a few steps. 相似文献
968.
Fangyuan Zheng Prof. Fang Zeng Changmin Yu Xianfeng Hou Prof. Shuizhu Wu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(3):936-942
Owing to the considerable significance of fluoride anions for health and environmental issues, it is of great importance to develop methods that can rapidly, sensitively and selectively detect the fluoride anion in aqueous media and biological samples. Herein, we demonstrate a robust fluorescent turn‐on sensor for detecting the fluoride ion in a totally aqueous solution. In this study, a biocompatible hydrophilic polymer poly(ethylene glycol) (PEG) is incorporated into the sensing system to ensure water solubility and to enhance biocompatibility. tert‐Butyldiphenylsilyl (TBDPS) groups were then covalently introduced onto the fluorescein moiety, which effectively quenched the fluorescence of the sensor. Upon addition of fluoride ion, the selective fluoride‐mediated cleavage of the Si? O bond leads to the recovery of the fluorescein moiety, resulting in a dramatic increase in fluorescence intensity under visible light excitation. The sensor is responsive and highly selective for the fluoride anion over other common anions; it also exhibits a very low detection limit of 19 ppb. In addition, this sensor is operative in some real samples such as running water, urine, and serum and can accurately detect fluoride ions in these samples. The cytotoxicity of the sensor was determined to be Grade I toxicity according to United States Pharmacopoeia and ISO 10993‐5, suggesting the very low cytotoxicity of the sensor. Moreover, it was found that the senor could be readily internalized by both HeLa and L929 cells and the sensor could be utilized to track fluoride level changes inside the cells. 相似文献
969.
Dr. Yun Wang Dr. Jin Yang Dr. Ying‐Ying Liu Prof. Dr. Jian‐Fang Ma 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(43):14591-14599
Two porous metal–organic frameworks (MOFs), [Zn3(L)(H2O)2] ? 3 DMF ? 7 H2O ( MOF‐1 ) and [(CH3)2NH2]6[Ni3(L)2(H2O)6] ? 3 DMF ? 15 H2O ( MOF‐2 ), were synthesized solvothermally (H6L=1,2,3,4,5,6‐hexakis(3‐carboxyphenyloxymethylene)benzene). In MOF ‐ 1 , neighboring ZnII trimers are linked by the backbones of L ligands to form a fascinating 3D six‐connected framework with the point symbol (412.63) (412.63). In MOF‐2 , eight L ligands bridge six NiII atoms to generate a rhombic‐dodecahedral [Ni6L8] cage. Each cage is surrounded by eight adjacent ones through sharing of carboxylate groups to yield an unusual 3D porous framework. Encapsulation of LnIII cations for tunable luminescence and small drug molecules for efficient delivery were investigated in detail for MOF‐1 . 相似文献
970.
Małgorzata Olejnik Piotr Jedziniak Teresa Szprengier-Juszkiewicz Jan Żmudzki 《Accreditation and quality assurance》2013,18(5):421-427
Coccidiostats are a group of pharmacologically active substances widely used in veterinary practice. Their residues are detected relatively often in poultry tissues and egg samples analyzed as part of official residue control programs in the European Union. Therefore, accuracy of quantitative results needs to be monitored through internal and external quality control studies. In addition, the use of materials containing incurred residues would be welcome to for ongoing monitoring of the method accuracy. Unfortunately, in the field of veterinary drug residues, certified reference materials are often unavailable. Therefore, in-house quality control material of incurred lyophilized eggs containing narasin and nicarbazin has been produced and characterized. The eggs originated from hens receiving feed with coccidiostat premix Maxiban were mixed to obtain presumed concentrations of residues and freeze-dried. Homogeneity of the material was verified by the duplicate analysis of ten random samples, and the results proved that the between samples variation was negligible in comparison with the method repeatability. No measurable loss of analytes was observed within 1 year; the slope of the regression line of the results of stability measurements was not significantly different from zero. The assigned values were expressed as medians of the results of inter-laboratory comparison performed in four different European laboratories; the uncertainty of the material was estimated, taken into consideration all above tests, resulting in (14.4 ± 2.53) µg/kg for nicarbazin and (7.91 ± 1.52) µg/kg for narasin. 相似文献