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61.
Thomas Huber Andrew E. Torda Wilfred F. van Gunsteren 《Journal of computer-aided molecular design》1994,8(6):695-708
Summary The concept of memory has been introduced into a molecular dynamics algorithm. This was done so as to persuade a molecular system to visit new areas of conformational space rather than be confined to a small number of low-energy regions. The method is demonstrated on a simple model system and the 11-residue cyclic peptide cyclosporin A. For comparison, calculations were also performed using simulated temperature annealing and a potential energy annealing scheme. Although the method can only be applied to systems with a small number of degrees of freedom, it offers the chance to generate a multitude of different low-energy structures, where other methods only give a single one or few. This is clearly important in problems such as drug design, where one is interested in the conformational spread of a system. 相似文献
62.
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64.
Ronny Kleinhempel Gunar Kaune Matthias Herrmann Hartmut Kupfer Walter Hoyer Frank Richter 《Mikrochimica acta》2006,156(1-2):61-67
Indium tin oxide (ITO) thin films were deposited by mid frequency pulsed dual magnetron sputtering using a metallic alloy
target with 10 wt.% tin in an atmosphere of argon and oxygen. The aim of the work was to study the interdependence of structural,
electrical and optical properties of ITO films deposited in the reactive and transition target mode, respectively. The deposition
rate in the transition mode exceeds the deposition rate in the reactive mode by a factor of six, a maximum value of 100 nm·m min−1 could be achieved. This corresponds to a static deposition rate of 200 nm min−1. The lowest electrical resistivity of 1.1·10−3 Ω cm was measured at samples deposited in the high oxygen flow range in the transition mode. The samples show a good transparency
in the visible range corresponding to extinction coefficients being below 10−2. X-ray diffraction was used to characterise crystalline structure as well as film stress. ITO films prepared in the transition
mode show a slightly preferred orientation in (211) direction, whereas films deposited in the reactive mode are strongly (222)
oriented. Compared to undoped In2O3 all samples have an enlarged lattice. The lattice strain perpendicular to the surface is about 0.8% and 2.0% for films grown
in the transition and the reactive mode, respectively. Deposition in the transition mode introduces a biaxial film stress
in the range of −300 MPa, while stress in reactive mode samples is −1500 MPa. 相似文献
65.
Summary This paper reports the results of a study on the use of a new polymer-based, strong anion-exchange, stationary phase for rapid
and selective separation of carbohydrates and related compounds by high-pH, anion-exchange chromatography with pulsed amperometric
detection. The new adsorbent has been obtained by direct nitration of 2.8 μm, spherical non-porous highly cross-linked, styrene-divinylbenzene
copolymer beads, followed by reduction of superficially introduced nitro groups with nascent hydrogen and quaternization of
the resultant amino groups with iodomethane. It is reported that by optimizing the ionic strength of the mobile phase, columns
packed with the new anion-exchanger can be successfully employed to separate, either in isocratic or gradient elution mode,
oligosaccharides, positional isomers of gluco-disaccharides, as well as uronic acids and sugar monophosphates. 相似文献
66.
67.
Schell Daniel J. Walter Pamela J. Johnson David K. 《Applied biochemistry and biotechnology》1992,34(1):659-665
Applied Biochemistry and Biotechnology - The enzymatic digestibility of a pretreated substrate is enhanced by increasing the severity of the pretreatment conditions, apparently because a greater... 相似文献
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69.
Christian Huber Christian Krause Tobias Werner Otto S. Wolfbeis 《Mikrochimica acta》2003,142(4):245-253
This article describes the preparation and performance of an optical sensor for continuous measurement of chloride at extracellular (serum) levels (20–200mM). The sensor is based on dynamic quenching of the fluorescence of lucigenin which was photo-immobilized on a hydrogel. Quenching occurs via a collisional mechanism, and the decrease in fluorescence intensity on exposure to 100mM chloride typically is –60%. It allows the determination of chloride in the 1 to 200mM concentration range, with a precision of ±3mM at 120mM. Bromide, iodide and salicylate act as interferents, while the effect of pH and oxygen is negligibly small. The sensor displays strong fluorescence intensity, excellent reproducibility, long-term stability, response times in the order of 2–5min, and is used in a commercial serum and blood chloride analyzer.Received January 21, 2003; accepted April 6, 2003
Published online July 28, 2003 相似文献
70.
Norton P. Peet Shyam Sunder Robert J. Barbuch Edward W. Huber Ester M. Bargar 《Journal of heterocyclic chemistry》1987,24(6):1531-1535
Treatment of o-nitrobenzenesulfonyl chloride ( 3 ) with 5-aminotetrazole (5-AT) gave [(2-nitrophenyl)-sulfonyl]carbamimidic azide ( 6 ), a ring-opened isomer of the expected N-(1H-tetrazol-5-yl)-2-nitrobenzenesulfonamide ( 4 ). Sulfonylcarbamimidic azide 6 was converted to 2-amino-N-(aminoiminomethyl)benzene-sulfonamide ( 7 ) with ethanolic stannous chloride, and to 3-amino-1,2,4-thiadiazine 1,1-dioxide ( 8 ) with sodium dithionite. Methanesulfonyl chloride ( 9 ) and 5-AT gave 2-(methylsulfonyl)carbamimidic azide ( 10 ), which isomerized to 5-[(methylsulfonyl)amino]-1H-tetrazole ( 11 ) in warm ethanol. Attempted cycloaddition of 2-(phenylsulfonyl)carbamimidic azide ( 13 ) and ethyl vinyl ether led only to alkylated tetrazole products. In addition, other tetrazole-alkylating reactions are described. Isomers produced from these alkylations were differentiated with 13C nmr spectroscopy. 相似文献