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排序方式: 共有621条查询结果,搜索用时 125 毫秒
1.
Dr. Barbara Wienen-Schmidt Matthias Oebbeke Dr. Khang Ngo Prof. Dr. Andreas Heine Prof. Dr. Gerhard Klebe 《ChemMedChem》2021,16(1):292-300
In lead optimization, protein crystallography is an indispensable tool to analyze drug binding. Binding modes and non-covalent interaction inventories are essential to design follow-up synthesis candidates. Two protocols are commonly applied to produce protein–ligand complexes: cocrystallization and soaking. Because of its time and cost effectiveness, soaking is the more popular method. Taking eight ligand hinge binders of protein kinase A, we demonstrate that cocrystallization is superior. Particularly for flexible proteins, such as kinases, and larger ligands cocrystallization captures more reliable the correct binding pose and induced protein adaptations. The geometrical discrepancies between soaking and cocrystallization appear smaller for fragment-sized ligands. For larger flexible ligands that trigger conformational changes of the protein, soaking can be misleading and underestimates the number of possible polar interactions due to inadequate, highly impaired positions of protein amino-acid side and main chain atoms. Thus, if applicable cocrystallization should be the gold standard to study protein–ligand complexes. 相似文献
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Thi Ngoc Lan Thao Ngo Kung-Yuh Chiang Chiung-Fang Liu Ying-His Chang Hou-Peng Wan 《International Journal of Hydrogen Energy》2021,46(20):11269-11283
This paper investigates the hot gas temperature effect on enhancing hydrogen generation and minimizing tar yield using zeolite and prepared Ni-based catalysts in rice straw gasification. Results obtained from this work have shown that increasing hot gas temperature and applying catalysts can enhance energy yield efficiency. When zeolite catalyst and hot gas temperature were adjusted from 250 °C to 400 °C, H2 and CO increased slightly from 7.31% to 14.57%–8.03% and 17.34%, respectively. The tar removal efficiency varies in the 70%–90% range. When the zeolite was replaced with prepared Ni-based catalysts and hot gas cleaning (HGC) operated at 250 °C, H2 contents were significantly increased from 6.63% to 12.24% resulting in decreasing the hydrocarbon (tar), and methane content. This implied that NiO could promote the water-gas shift reaction and CH4 reforming reaction. Under other conditions in which the hot gas temperature was 400 °C, deactivated effects on prepared Ni-based catalyst were observed for inhibiting syngas and tar reduction in the HGC system. The prepared Ni-based catalyst worked at 250 °C demonstrate higher stability, catalyst activity, and less coke decomposition in dry reforming. In summary, the optimum catalytic performance in syngas production and tar elimination was achieved when the catalytic temperature was 250 °C in the presence of prepared Ni-based catalysts, producing 5.92 MJ/kg of lower heating value (LHV) and 73.9% tar removal efficiency. 相似文献
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Kang Sungwoo Ngo Long Cu Choi Hyounggwon Chung Wanjin Yoo Yo-Han Yoo Jung Yul 《Journal of Mechanical Science and Technology》2020,34(3):1175-1184
Journal of Mechanical Science and Technology - In this paper, the performances of various ILU type parallel preconditioners for the finite element discretization of the incompressible Naiver-Stokes... 相似文献
6.
Silicones are widely used for electrical insulation owing to their high dielectric strength and thermal stability. However, recent studies revealed insufficient stability of silicone for high‐temperature applications. To study the effect of Al2O3 fiber on silicone stability, we measured the dielectric strength of unfilled silicone and Al2O3/silicone composites as a function of aging time at 250°C in air and analyzed data by Weibull probability distribution to determine characteristic dielectric strength (E0) and shape parameter (β). Prior to aging, unfilled silicone and composites had similar behavior, with E0 at about 20 kV/mm and β > 15. During aging, unfilled silicone developed both micro‐ and macrocracks, with β dropped below five in 240 h and E0 decreased significantly. Composites developed microcracks, with β dropped below 5 in longer time and E0 remained almost constant. Addition of Al2O3 slowed down crack growth in silicone matrix, resulting in longer lasting high‐temperature dielectric materials. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014 , 131, 41170. 相似文献
7.
Thang Ngoc Ngo Tuan Thanh Dang Alexander Villinger Peter Langer 《Advanced Synthesis \u0026amp; Catalysis》2016,358(8):1328-1336
We have developed a palladium(0)‐catalyzed tandem process which involves the cross‐coupling reaction of N‐tosylhydrazones with dibromide compounds followed by a sequence of intramolecular 5‐exo‐trig, 3‐exo‐trig cyclization, ring opening, and β‐hydride elimination to produce 6‐endo‐trig cyclized products. The strategy was successfully applied for the regioselective synthesis of substituted benzo[b]naphtho[2,1‐d]thiophenes, naphtho[1,2‐b]benzofurans, and benzo[a]carbazoles in moderate to excellent yields.
8.
Chinh Nguyen-Huy Nayoung Kim Thuy-Duong Nguyen-Phan Ik-Keun Yoo Eun Woo Shin 《Nanoscale research letters》2014,9(1):462
Nanocomposite materials containing graphene oxide have attracted tremendous interest as catalysts and adsorbents for water purification. In this study, mesoporous titanosilicate/reduced graphene oxide composite materials with different Ti contents were employed as adsorbents for removing bisphenol A (BPA) from water systems. The adsorptive interaction between BPA and adsorption sites on the composite materials was investigated by Fourier transform infrared (FT-IR) and Raman spectroscopy. Adsorption capacities of BPA at equilibrium, q
e
(mg/g), decreased with increasing Ti contents, proportional to the surface area of the composite materials. FT-IR observations for fresh and spent adsorbents indicated that BPA adsorbed onto the composite materials by the electrostatic interaction between OH functional groups contained in BPA and on the adsorbents. The electrostatic adsorption sites on the adsorbents were categorized into three hydroxyl groups: Si-OH, Ti-OH, and graphene-OH. In Raman spectra, the intensity ratios of D to G band were decreased after the adsorption of BPA, implying adsorptive interaction of benzene rings of BPA with the sp2 hybrid structure of the reduced graphene oxide. 相似文献
9.
A. V. Kudrya E. A. Sokolovskaya Kh. N. Ngo A. S. Kaikibaeva 《Russian Metallurgy (Metally)》2018,2018(6):589-592
Heterogeneous different-scale structures in large forgings made of a heat-hardenable Cr–Ni–Mo steel are compared. The effect of heterogeneity on the properties of the metal is evaluated. 相似文献
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