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1.
The applicability of pseudoscalar functions, in general, and of the Osipov–Pickup–Dunmur chirality index, in particular, as consistent chirality measures is discussed. It is shown that due to the presence of chiral zeros these functions are unsuited to measure the chirality of objects described by more than two independent parameters. 相似文献
2.
Maud Jenart Claude Niebel Jean-Yves Balandier Julie Leroy Alix Mignolet Sara Stas Antoine Van Vooren Jérôme Cornil Yves Henri Geerts 《Tetrahedron》2012,68(1):349-355
Two quaterthiophene-based dimers including an ethylene bridge have been designed and efficiently prepared; experimental and computational studies show a promising potential as semiconducting material with a charge transport of higher dimensionality compared to quaterthiophene. 相似文献
3.
Dipl.‐Chem. Björn Niebel Christian Lentz Dipl.‐Biol. Monika Pofahl Prof. Dr. Günter Mayer Prof. Dr. Achim Hoerauf Dr. Kenneth M. Pfarr Prof. Dr. Michael Famulok 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(36):11100-11107
Functional nucleic acids, such as aptamers and allosteric ribozymes, can sense their ligands specifically, thereby undergoing structural alterations that can be converted into a detectable signal. The direct coupling of molecular recognition to signal generation enables the production of versatile reporters that can be applied as molecular probes for various purposes, including high‐throughput screening. Here we describe an unprecedented type of a nucleic acid‐based sensor system and show that it is amenable to high‐throughput screening (HTS) applications. The approach detects the displacement of an aptamer from its bound protein partner by means of luminescent oxygen channeling. In a proof‐of‐principle study we demonstrate that the format is feasible for efficient identification of small drug‐like molecules that bind to a protein target, in this case to the Sec7 domain of cytohesin. We extended the approach to a new cytohesin‐specific single chain DNA aptamer, C10.41, which exhibits a similar binding behavior to cytohesins but has the advantage of being more stable and easier to synthesize and to modify than the RNA‐aptamer M69. The results obtained with both aptamers indicate the general suitability of the aptamer‐displacement assay based on luminescent oxygen channelling (ADLOC) for HTS. We also analyzed the potential for false positive hits and identified from a library of 18 000 drug‐like small molecules two compounds as strong singlet‐oxygen quenchers. With full automation and the use of commercially available plate readers, we estimate that the ADLOC‐based assay described here could be used to screen at least 100 000 compounds per day. 相似文献
4.
Tobias Niebel Daniel G. MacDonald Chhatra B. Khadka John F. Corrigan Prof. Dr. 《无机化学与普通化学杂志》2010,636(6):1095-1099
The trans‐bis(trimethylsilyl)chalcogenolate palladium complexes, trans‐[Pd(ESiMe3)2(PnBu3)2] [E = S ( 1 ) and Se ( 2 )] were synthesized in good yields and high purity by reacting trans‐[PdCl2(PBu3)2] with LiESiMe3 (E = S, Se), respectively. These complexes were characterized by 1H, 13C{1H}, 31P{1H} (and 77Se{1H}) NMR spectroscopy and single‐crystal X‐ray analysis. The reaction of 2 with propionyl chloride led to the formation of trans‐[Pd(SeC(O)CH2CH3)2(PnBu3)2] ( 3 ), a trans‐bis(selenocarboxylato) palladium complex and thus established a new method for the formation of this type of complex. Complex 3 was characterized by 1H, 13C{1H}, 31P{1H} and 77Se{1H} NMR spectroscopy and a single‐crystal X‐ray structure analysis. 相似文献
5.
Deglint E Martens H Edwards E Boon N Dance P Weinberg N 《Physical chemistry chemical physics : PCCP》2011,13(2):438-440
We propose a novel approach toward calculating activation and reaction volumes based on MD simulations of reaction systems. The accuracy of the calculated volumes, verified by the comparison to the experimental data, is suitable for quantitative analysis of the experimental volumes of activations in terms of structural parameters of the corresponding transition states. 相似文献
6.
Choytun DD Langlois LD Johansson TP Macdonald CL Leach GW Weinberg N Clyburne JA 《Chemical communications (Cambridge, England)》2004,(16):1842-1843
Azines (R(2)C[double bond, length as m-dash]N-N[double bond, length as m-dash]CR(2)) are 2,3-diaza analogues of 1,3-butadiene. In this report we show that strong polarisation of the azine imparts structural features consistent with delocalization within the azine fragment; NLO properties for the azines are also reported. 相似文献
7.
8.
W. Niebel A. Hasterlik G. Nussberger W. Bräutigam Edelmann Drechsler M. Humbert R. Frühling J. C. Jungers und F. Filsinger 《Fresenius' Journal of Analytical Chemistry》1897,36(1):267-271
Ohne Zusammenfassung 相似文献
9.
Dickie DA Lee PT Labeodan OA Schatte G Weinberg N Lewis AR Bernard GM Wasylishen RE Clyburne JA 《Dalton transactions (Cambridge, England : 2003)》2007,(27):2862-2869
A series of tin(II) amido complexes possessing m-terphenyl carboxylate ligands have been prepared. These complexes, namely [(Me(3)Si)(2)NSn(mu-O(2)CC(6)H(2)Ph(3))](2), [(Me(3)Si)(2)NSn(mu-O(2)CC(6)H(3)Mes(2))](2), and [(Me(3)Si)(2)NSn(mu-O(2)CC(6)H(2)Mes(2)Me)](2) [Mes = 2,4,6-trimethylphenyl], are the first structurally characterized examples of tin(II) carboxylate complexes exhibiting discrete Sn(2)O(4)C(2) heterocyclic cores. Initial reactivity studies led to the isolation of a 1,3-diaza-2,4-distannacyclobutanediyl, [(Mes(2)C(6)H(3)CO(2))Sn(mu-NSiMe(3))](2). This molecule possesses a Sn(2)N(2) heterocyclic core and it was crystallised as both the CH(2)Cl(2) and Et(2)O solvates. Although the tin atoms in this molecule have a formal oxidation state of 3+, preliminary computational studies on this molecule suggest that it is best described as a ground state singlet. Finally, the X-ray crystal structure of (CH(2)Cl)(Cl)Sn[N(SiMe(3))(2)](2), the product of oxidative addition of CH(2)Cl(2) to Sn[N(SiMe(3))(2)](2), is also presented herein. 相似文献
10.
Michael V. Basilevsky Noham N. Weinberg Victor M. Zhulin 《Theoretical chemistry accounts》1981,59(4):373-385
A method is suggested to calculate the geometrical and thermodynamical characteristics of organic π- complexes. The interaction
energy is considered as a sum of two terms: the specific quantum chemical interaction of the π- electron systems depending
essentially on the chemical nature of reactants, and the nonspecific atom-atom (van-der-Waals) interaction depending only
on the kind of atoms belonging to the fragments of a complex. An attractive quantum chemical interaction is described in terms
of the PPP-method; the van-der-Waals interaction is expressed in terms of the empirical exp-6-potential. The geometries of
complexes are found by the complete energy minimization with respect to six parameters characterizing the mutual orientation
of the complex fragments. Energies, entropies and equilibrium constants of several tetracyanoethylene π-complexes are calculated
by this method. The results agree satisfactorily with experimental data. 相似文献