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81.
We present a novel algorithm of constrained, overdamped dynamics to study the long-time properties of peptides, proteins, and related molecules. The constraints are applied to an all-atom model of the molecule by projecting out all components of the nonbonding interactions which tend to alter fixed bond lengths and angles. Because the overdamped dynamical equations are first order in time, the constraints are satisfied by inversion of a banded matrix at each timestep, which is computationally efficient. Thermal effects are included through a Langevin noise term in the equation of motion. Because high-frequency components of the motion have been eliminated, the timestep of the algorithm is determined by the nonbonding forces, which are two to three orders of magnitude weaker than the bonding forces. Using polyalanine as a test example, we demonstrate that trajectories simulating a microsecond of motion can be run about 103 times faster than an equivalent molecular dynamics simulation. © 1994 by John Wiley & Sons, Inc. 相似文献
82.
Summary A new simplified version of a closed on-column injector is introduced. Because of its design isobaric injection conditions do not have to be followed and a wide range of injection temperatures above the boiling point of the sample solvent can be chosen for on-column injections in capillary gas chromatography. Also, when following certain basic injection rules, injections of large sample volumes (20 l or more) give accurate and reproducible results without further problems.Presented at the 17th International Symposium on Chromatography, September 25–30, 1988, Vienna, Austria. 相似文献
83.
84.
Klaus Müllen Siglinde Bender Eleni Kotzamani Hans Schmickler Bruno Frei Hans R. Wolf 《Tetrahedron letters》1981,22(36):3513-3516
The conformational mobility of a series of conjugated dienones is investigated by low-temperature NMR- and IR-spectroscopy and interpreted in terms of substituent effects. 相似文献
85.
[Li(thf)3cyclo-(P4tBu4CH)] (2-Li), containing the first tetraphosphacyclopentanide anion cyclo-(P4tBu4CH)- (2), was prepared, and its dynamic behaviour in solution analysed by variable-temperature 31P NMR spectroscopy. 相似文献
86.
Summary A sensitive method has been developed for analysis of trace amounts of arsenic in biological materials using the heteropoly blue method. The method employs a closed apparatus and a nitrogen atmosphere, and allows the detection of arsenic in ppm concentration using samples of 100 mg.
Presented at the 6th Annual Northeast Regional Meeting of the American Chemical Society, Burlington, Vermont, August 19, 1974. 相似文献
Zusammenfassung Eine empfindliche Methode zur Bestimmung von Arsenspuren in biologischem Material im Wege der Molybdänblaumethode wurde ausgearbeitet. Man arbeitet dabei in einer geschlossenen Apparatur in Stickstoffatmosphäre und kann so in 100-mg-Proben Arsenkonzentrationen in der Größenordnung von ppm bestimmen.
Presented at the 6th Annual Northeast Regional Meeting of the American Chemical Society, Burlington, Vermont, August 19, 1974. 相似文献
87.
Wolf C 《Chemical Society reviews》2005,34(7):595-608
Enantiomerization and diastereomerization reactions of chiral compounds play a major role in all aspects of chemistry spanning a wide bridge from drug development to supramolecular chemistry. Traditionally, these reactions are studied by variable-temperature NMR spectroscopy and chiroptical methods such as polarimetry. However, powerful complimentary methods based on chromatography and electrophoresis have been developed and applied to a variety of stereolabile chiral compounds. This tutorial review explains the principles, applications, and limitations of dynamic chromatography and chromatographic and electrophoretic stopped-flow analysis for the investigation of isomerization reactions of chiral compounds. 相似文献
88.
UV.-irradiation (λ ≥ 327 nm) of the α,β-unsaturated γ,δ-epoxy ketone 2 in pentane gives the isomers oxidoketone 3 and diketone 4, in high yield. On treatment with BF3O(C2H5)2, 2 undergoes rearrangement to the diketone 4 and the isomeric lactone 8 and yields also the dimer 9. 相似文献
89.
Spontaneous Nef reaction of primary and secondary 3-aryl-2-(diethoxyphosphoryl)-4-nitroalkanoic acids has been observed for the first time. The reaction provides a general and effective, highly diastereoselective synthesis of 3-(diethoxyphosphoryl)-1-hydroxysuccinimides and 2-(diethoxyphosphoryl)-4-oxoalkanoic acids. 相似文献
90.
I. V. Ajinenko Y. A. Belokopitov A. A. Borovikov P. V. Chliapnikov Z. C. Garutchava L. N. Gerdyukov S. A. Gumenuk V. V. Kniazev A. I. Kurnosenko L. V. Orekhova L. P. Petrovikh V. N. Riadovikov A. G. Tomaradse V. A. Uvarov A. P. Vorobjev N. S. Amaglobely Ch. S. Chochiachvili M. Barth E. A. De Wolf M. Van Immerseel F. Verbeure CERN - USSR Collaboration 《Zeitschrift fur Physik C Particles and Fields》1984,25(2):103-114
We present final results on inclusive production ofK *+(890),K *+(1430) andK *?(890) in \(\bar K^ + p\) interactions at 32 GeV/c, based on a statistics of ~27 events/μb. Total cross sections,p T -andx-dependence of inclusive distributions are compared with experiments at other energies and with the Lund fragmentation model. Spin density matrix elements of theK *+(890) are also discussed. The results suggest that “recombination” of both initial state valence quarks \(\bar s\) andu of theK + intoK *+(890), responsible in the Lund model for ~45% of theK *+(890) cross section, is strongly suppressed. 相似文献