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91.
Jos W. Saldanha Brendan Howlin Louis Du Toit Rex A. Palmer 《Journal of computational chemistry》1989,10(8):975-981
The potent neuromuscular blocker, gallamine, possesses three chemically equivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial study by a combination of quantum mechanics and molecular dynamics on the isolated, unsolvated molecule. Net atomic charges for the gallamine molecule have been calculated using the semiempirical program MOPAC for use in the molecular dynamics simulation. The flexibility of the side chains has been shown to correlate with the range of fluctuations in torsion angles observed in the crystal structure of gallamine. 相似文献
92.
Brendan Owens 《Advances in Mathematics》2008,217(5):2353-2376
93.
94.
Ester Buchaca Siud Pui Man Majid Motevalli Lesley Robson Alice Sullivan John Wilson 《Polyhedron》2009,28(18):4115-4121
The compounds diethyl-N-carbazolylmethylphosphonate 1 and diethyl-2-oxymethylphosphonate carbazole 2 have been synthesised and characterized by a range of techniques including NMR, absorption and emission spectroscopy, infrared, and mass spectroscopy. Compound 1 forms a 2:1 complex 3 with calcium nitrate and the single crystal X-ray diffraction structure of 3 is described. Titrations of 1 with Zn2+ and Ca2+ in ethanol reveal that the intrinsic fluorescence is only slightly perturbed in the presence of these metal ions in micromolar ethanol solutions. Compounds 1 and 2 are readily taken up and visualized in L929 fibrosarcoma and DRG (Dorsal root ganglia) cell lines. 相似文献
95.
Chun‐Hai Wang Maxim Avdeev Brendan J. Kennedy Michael Kuepers Chris D. Ling 《ChemInform》2016,47(42):no-no
Polycrystalline gaudefroyite‐type YCa3(CrO)3(BO3)4 with Cr3+ ions (3d3, S = 3/2) forming an undistorted Kagome lattice is prepared by reaction of a stoichiometric mixture of Y2O3, CaCO3, Cr2O3, H3BO3 in a KCl flux (Al2O3 crucible, 1000 °C, 1 d) followed by re‐grinding and further annealing (1000 °C, 2 d, 95% yield). 相似文献
96.
Siddappa Patil Karolin Dietrich Anthony Deally Brendan Gleeson Helge Müller‐Bunz Francesca Paradisi Matthias Tacke 《Helvetica chimica acta》2010,93(12):2347-2364
From the reaction of 1H‐imidazole ( 1a ), 4,5‐dichloro‐1H‐imidazole ( 1b ), 1H‐benzimidazole ( 1c ), 1‐methyl‐1H‐imidazole ( 1d ), and 1‐methyl‐1H‐benzimidazole ( 1f ) with methyl 4‐(bromomethyl)benzoate ( 2 ), symmetrically and nonsymmetrically 4‐(methoxycarbonyl)benzyl‐substituted N‐heterocyclic carbene (NHC) precursors, 3a – 3f , were synthesized. These NHC precursors were then reacted with silver(I) acetate (AgOAc) to yield the NHC–silver acetate complexes (acetato‐κO){1,3‐bis[4‐(methoxycarbonyl)benzyl]imidazol‐2‐ylidene}silver ( 4a ), (acetato‐κO){4,5‐dichloro‐1,3‐bis[4‐(methoxycarbonyl)benzyl]‐2,3‐dihydro‐1H‐imidazol‐2‐yl}silver ( 4b ), (acetato‐κO){1,3‐bis[4‐(methoxycarbonyl)benzyl]‐2,3‐dihydro‐1H‐benzimidazol‐2‐yl}silver ( 4c ), (acetato‐κO){1‐[4‐(methoxycarbonyl)benzyl]‐3‐methyl‐2,3‐dihydro‐1H‐imidazol‐2‐yl}silver ( 4d ), (acetato‐κO){4,5‐dichloro‐1‐[4‐(methoxycarbonyl)benzyl]‐3‐methyl‐2,3‐dihydro‐1H‐imidazol‐2‐yl}silver ( 4e ), and (acetato‐κO){1‐[4‐(methoxycarbonyl)benzyl]‐3‐methyl‐2,3‐dihydro‐1H‐benzimidazol‐2‐yl}silver ( 4f ), respectively. The three NHC–AgOAc complexes 4a, 4c , and 4d were characterized by single‐crystal X‐ray diffraction. All compounds studied in this work were preliminarily screened for their antimicrobial activities in vitro against Gram‐positive bacteria Staphylococcus aureus, and Gram‐negative bacteria Escherichia coli using the qualitative disk‐diffusion method. All NHC–AgOAc complexes exhibited weak‐to‐medium antibacterial activity with areas of clearance ranging from 4 to 7 mm at the highest amount used, while the NHC precursors showed significantly lower activity. In addition, NHC–AgOAc complexes 4a and 4b , and 4d – 4f exhibited in preliminary cytotoxicity tests on the human renal‐cancer cell line Caki‐1 medium‐to‐high cytotoxicities with IC50 values ranging from 3.3±0.4 to 68.3±1 μM . 相似文献
97.
Ellingson D Potts B Anderson P Burkhardt G Ellefson W Sullivan D Jacobs W Ragan R 《Journal of AOAC International》2010,93(6):1897-1904
An improved method for direct determination of available carbohydrates in low-level products has been developed and validated for a low-carbohydrate soy infant formula. The method involves modification of an existing direct determination method to improve specificity, accuracy, detection levels, and run times through a more extensive enzymatic digestion to capture all available (or potentially available) carbohydrates. The digestion hydrolyzes all common sugars, starch, and starch derivatives down to their monosaccharide components, glucose, fructose, and galactose, which are then quantitated by high-performance anion-exchange chromatography with photodiode array detection. Method validation consisted of specificity testing and 10 days of analyzing various spike levels of mixed sugars, maltodextrin, and corn starch. The overall RSD was 4.0% across all sample types, which contained within-day and day-to-day components of 3.6 and 3.4%, respectively. Overall average recovery was 99.4% (n = 10). Average recovery for individual spiked samples ranged from 94.1 to 106% (n = 10). It is expected that the method could be applied to a variety of low-carbohydrate foods and beverages. 相似文献
98.
Gordon J. Thorogood Brendan J. Kennedy Vanessa K. Peterson Vittorio Luca 《Journal of Physics and Chemistry of Solids》2011,72(6):692-700
The structure of the defect pyrochlore NaW2O6+δ·nH2−zO after ion exchange with K, Rb, Sr or Cs for Na has been investigated using thermal analysis, solid-state nuclear magnetic resonance, laboratory X-ray and neutron diffraction methods. Neutron diffraction studies show that both the A-type cations (Na+, K+, Rb+, and/or Cs+) and the water molecules reside within the channels that form in the 111 direction of the W2O6 framework and that these strongly interact. The analytical results suggest that the water and A-type cations compete for space in the tunnels within the W2O6 pyrochlore framework, with the total number of water molecules and cations being approximately constant in the six samples investigated. The interplay between the cations and water explains the non-linear dependence of the a lattice parameter on the choice of cation. It appears that the ion-exchange capacity of the material will be controlled by the amount of water initially present in the sample. 相似文献
99.
We present an experimental study of low temperature electronic transport in the hybridization gap of inverted InAs/GaSb composite quantum wells. An electrostatic gate is used to push the Fermi level into the gap regime, where the conductance as a function of sample length and width is measured. Our analysis shows strong evidence for the existence of helical edge modes proposed by Liu et al [Phys. Rev. Lett. 100, 236601 (2008)]. Edge modes persist in spite of sizable bulk conduction and show only a weak magnetic field dependence-a direct consequence of a gap opening away from the zone center. 相似文献
100.
Azucena O Crest J Kotadia S Sullivan W Tao X Reinig M Gavel D Olivier S Kubby J 《Optics letters》2011,36(6):825-827
We report a technique for measuring and correcting the wavefront aberrations introduced by a biological sample using a Shack-Hartmann wavefront sensor, a fluorescent reference source, and a deformable mirror. The reference source and sample fluorescence are at different wavelengths to separate wavefront measurement and sample imaging. The measurement and correction at one wavelength improves the resolving power at a different wavelength, enabling the structure of the sample to be resolved. 相似文献