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排序方式: 共有892条查询结果,搜索用时 15 毫秒
61.
Yue Liu Dr. Andy Dang Dr. Jan Urban Prof. Dr. František Tureček 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(20):7846-7851
Adenosine radicals tagged with a fixed-charge group were generated in the gas phase and structurally characterized by tandem mass spectrometry, deuterium labeling, and UV/Vis action spectroscopy. Experimental results in combination with Born–Oppenheimer molecular dynamics, ab initio, and excited-state calculations led to unambiguous assignment of adenosine radicals as N-7 hydrogen atom adducts. The charge-tagged radicals were found to be electronically equivalent to natural DNA nucleoside radicals. 相似文献
62.
SARS-CoV-2, or severe acute respiratory syndrome coronavirus 2, represents a new strain of Coronaviridae. In the closing 2019 to early 2020 months, the virus caused a global pandemic of COVID-19 disease. We performed a virtual screening study in order to identify potential inhibitors of the SARS-CoV-2 main viral protease (3CLpro or Mpro). For this purpose, we developed a novel approach using ensemble docking high-throughput virtual screening directly coupled with subsequent Linear Interaction Energy (LIE) calculations to maximize the conformational space sampling and to assess the binding affinity of identified inhibitors. A large database of small commercial compounds was prepared, and top-scoring hits were identified with two compounds singled out, namely 1-[(R)-2-(1,3-benzimidazol-2-yl)-1-pyrrolidinyl]-2-(4-methyl-1,4-diazepan-1-yl)-1-ethanone and [({(S)-1-[(1H-indol-2-yl)methyl]-3-pyrrolidinyl}methyl)amino](5-methyl-2H-pyrazol-3-yl)formaldehyde. Moreover, we obtained a favorable binding free energy of the identified compounds, and using contact analysis we confirmed their stable binding modes in the 3CLpro active site. These compounds will facilitate further 3CLpro inhibitor design. 相似文献
63.
Yue Liu Andy Dang Jan Urban Frantiek Ture
ek 《Angewandte Chemie (International ed. in English)》2020,59(20):7772-7777
Adenosine radicals tagged with a fixed‐charge group were generated in the gas phase and structurally characterized by tandem mass spectrometry, deuterium labeling, and UV/Vis action spectroscopy. Experimental results in combination with Born–Oppenheimer molecular dynamics, ab initio, and excited‐state calculations led to unambiguous assignment of adenosine radicals as N‐7 hydrogen atom adducts. The charge‐tagged radicals were found to be electronically equivalent to natural DNA nucleoside radicals. 相似文献
64.
65.
Preparation of organic polymer monolithic columns in fused silica capillaries was aimed at fast gradient separation of proteins. For this purpose, polymerization in situ procedure was optimized, using ethylene dimetacrylate and butyl metacrylate monomers with azobisisobutyronitrile as initiator of the polymerization reaction in presence of non-aqueous porogen solvent mixtures composed of 1-propanol and 1,4-butanediol. The separation of proteins in totally monolithic capillary columns was compared with the chromatography on a new type of "hybrid interparticle monolithic" capillary columns, prepared by in situ polymerization in capillary packed with superficially porous spherical beds, 37-50 microm. The "hybrid" columns showed excellent stability and improved hydrodynamic flow properties with respect to the "totally" monolithic capillary columns. The separation selectivity is similar in the two types of columns. The nature of the superficially porous layer (bare silica or bonded C18 ligands) affects the separation selectivity less significantly than the porosity (density) of the monolithic moiety in the interparticle space, controlled by the composition of the polymerization mixture. The retention behaviour of proteins on all prepared columns is consistent with the reversed-phase gradient elution theory. 相似文献
66.
L. Ledernez F. Olcaytug G. A. Urban H. K. Yasuda 《Plasma Chemistry and Plasma Processing》2007,27(6):659-667
This work deals with the luminous chemical vapour deposition (plasma polymerization) of hydrocarbon polymeric thin films in
a magnetic field enhanced discharge of methane. The films were deposited on 4″ <111> single crystal silicon substrates. We
investigated the influence of the different glow discharge parameters (e.g. pressure, flow rate, power input, etc.) on the
deposition rate of methane and the refractive index of the resulting polymeric films, as well as the distribution of these
parameters across the wafer. We used a Shinko Seiki Plasma Polymerization equipment with a bell jar reactor comprising two electrodes connected to a symmetric AC power supply
of 15 kHz. Two magnetrons were formed by placing two circular shaped concentric magnetic poles behind each electrode. The
substrates were attached on both sides of a rotating wheel held at a floating potential in the middle of the two electrodes.
This equipment allowed us to vary a single parameter and keep the other parameters constant over the whole process. We measured
the thickness and the refractive index and their distribution over the wafer. The effect of the system pressure, decoupled
from the effect of flow rate, is explained by the characteristic nature of luminous gas phase and by the polymerization/deposition
mechanism of luminous chemical vapour deposition. 相似文献
67.
Jinxia Gua b Zhipeng Baib Weifang Lib Liping Wua Aixia Liuc Haiyan Dongd Yiyang Xiec a Tianjin Institute of Urban Construction Tianjin China b State Environmental Protection Key Laboratory of Urban Ambient Air Particulate Matter Pollution Prevention Control College of Environmental Science Engineering Nankai University Tianjin China c Tianjin Institute of Meteorological Instruments Tianjin China d Tianjin Environmental Monitoring Central Station Tianjin China 《中国颗粒学报》2011,(3)
PM2.5 samples for 24 h were collected during winter in Tianjin,China. The ambient mass concentration and chemical composition of the PM2.5 were determined. Ionic species were analyzed by ion chromatog-raphy,while carbonaceous species were determined with the IMPROVE thermal optical reectance(TOR) method,and inorganic elements were measured by inductively coupled plasma-atomic emission spec-trometer. The daily PM2.5 mass concentrations ranged from 48.2 to 319.2 g/m3 with an arithmetic average of 144.6 g/m3. ... 相似文献
68.
Böker A Elbs H Hänsel H Knoll A Ludwigs S Zettl H Urban V Abetz V Müller AH Krausch G 《Physical review letters》2002,89(13):135502
We investigate the microscopic mechanisms responsible for microdomain alignment in block copolymer solutions exposed to an electric field. Using time-resolved synchrotron small-angle x-ray scattering, we reveal two distinct processes, i.e., grain boundary migration and rotation of entire grains, as the two dominant microscopic mechanisms. The former dominates in weakly segregating systems, while the latter is predominant in strongly segregated systems. The kinetics of the processes are followed as a function of polymer concentration and temperature and are correlated to the solution viscosity. 相似文献
69.
Saharon Shelah Otmar Spinas 《Proceedings of the American Mathematical Society》1999,127(12):3475-3480
We introduce a large cardinal property which is consistent with and show that for every superatomic Boolean algebra and every cardinal with the large cardinal property, if tightness, then depth. This improves a theorem of Dow and Monk.
70.