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  • 1
    Electronic Resource
    Electronic Resource
    Three-dimensional structure of a fluorescein-Fab complex crystallized in 2-methyl-2,4-pentanediol (1989)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 5 (1989), S. 271-280 
    Details
    ISSN: 0887-3585
    Keywords: antifluorescyl monoclonal antibody ; high-affinity binding site ; effects of MPD on hapten binding ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: The crystal structure of a fluorescein-Fab (4-4-20) complex was determined at 2.7 Å resolution by molecularreplacement methods. The starting model was the refined 2.7 Å structure of unliganded Fab from an autoantibody (BV04-01) with specificity for single-stranded DNA. In the 4-4-20 complex fluorescein fits tightly into a relatively deep slot formed by a network of tryptophan and tyrosine side chains. The planar xanthonyl ring of the hapten is accommodated at the bottom of the slot while the phenylcarboxyl group interfaces with solvent. Tyrosine 37 (light chain) and tryptophan 33 (heavy chain) flank the xanthonyl group and tryptophan 101 (light chain) provides the floor of the combining site. Tyrosine 103 (heavy chain) is situated near the phenyl ring of the hapten and tyrosine 102 (heavy chain) forms part of the boundary of the slot. Histidine 31 and arginine 39 of the light chain are located in positions adjacent to the two enolic groups at opposite ends of the xanthonyl ring, and thus account for neutralization of one of two negative charges in the haptenic dianion. Formation of an enol-arginine ion pair in a region of low dielectric constant may account for an incremental increase in affinity of 2-3 orders of magnitude in the 4-4-20 molecules relative to other members of an idiotypic family of monoclonalantifluorescyl antibodies. The phenyl carboxyl group of fluorescein appearsto be hydrogen bonded to the phenolic hydroxyl group of tyrosine 37 of the light chain. A molecule of 2-methyl-2,4-pentanediol (MPD), trapped in the interface of the variable domainsjust below the fluorescein binding site, may be partly responsible for the decrease in affinity for the hapten in MPD.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prot.340050404
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  • 2
    Electronic Resource
    Electronic Resource
    Polymerization of styrene using N-(p-tolyl)-N′,N′-diethyldithiocarbamoylacetamide as photoiniferter (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 61 (1996), S. 513-518 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: N-(p-Tolyl)-N′,N′-diethyldithiocarbamoylacetamide was prepared and used as a new photoiniferter for polymerization of styrene in bulk under UV light. This photopolymerization showed some specific character, i.e., molecular weights of resulting polymers increase with reaction time and monomer conversion, respectively. The reversible reaction between growing radical and dormant species was confirmed by electron spin resonance using 2-methyl-2-nitrosopropane as a spin trapping agent. Thus, the end functionalized polymer, N,N-diethyldithiocarbamoyl-terminated polystyrene, reinitiated photopolymerization of methyl methacrylate and vinyl acetate to form block copolymers. The molecular weight distribution about 2.7 indicated that the polymerization is not a strictly living radical polymerization. © 1996 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Time-dependent density-functional theory with optimized effective potential and self-interaction correction: Application to the study of coherent control of multiple high-order harmonic generation of He atoms in mixed laser fields (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 293-303 
    Details
    ISSN: 0020-7608
    Keywords: Time-dependent density functional theory ; optimized effective potential ; multiphoton processes ; high-order harmonic generation ; self-interaction correction ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a time-dependent density-functional theory (TDDFT) with optimized effective potential (OEP) and self-interaction correction (SIC) for nonperturbative treatment of multiphoton and nonlinear optical processes of many-electron systems in intense laser fields. The resulting TDOEP/KLI-SIC equations are structurally similar to the time-dependent Hartree-Fock equations but include the many-body effects through an orbital-independent single-particle local time-dependent exchange-correlation (xc) potential. The method is applied to the all-electron study of the coherent control of multiple high-order harmonic generation (HHG) of He atoms in two-color mixed laser fields. A generalized pseudospectral time propagation method is introduced for efficient and accurate solution of the TDOEP/KLI-SIC equations in three spatial dimensions. It is found that the mixing of a strong second-harmonic (527 nm) field with a weak fundamental (1053 nm) field can lead to the production of both odd and even harmonics simultaneously with relatively high yield. Further, the relative efficiency of the HHG production can be controlled by varying the relative polarization of the two laser beams. The theoretical predictions are in accord with recent experimental observations.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 293-303, 1997
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Effects of Non-planarity in the Radical Anions of Tribenzo[a,c,e]cyclooctenesDedicated to Prof. Edgar Heilbronner on the occasion of his 70th birthday (1991)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 74 (1991), S. 644-653 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Reduction of tribenzo[a,c,e]cyclooctene (2) and its 2,3- and 1,4-dimethyl derivatives (4 and 5), as well as of 1,1-dimethyl-10,11-propane-2,2-diylidene-1H-benzo[5,6]cycloocta[1,2,3,4-def]fluorene (6) and its 5,6-didehydro derivative (7) was followed by cyclic voltammetry. The radical anions of these compounds and those of their derivatives (D)2, (D)5, and (D)6, deuteratsd at C(9) in 1 and 5 or in the corresponding position of 6, have been characterized with the use of ESR, ENDOR, and TRIPLE-resonance spectroscopy. The cyclic-voltammetric and proton-hyperfine data are consistent with the increasing deviations of the radical anions from planarity in the order These deviations, due to steric or interferences in the peri-positions 1↔14 and 4↔5, are removed in and by the introduction of bridging groups. The non-plalarity affects the thermodynamic and kinetic stabilities of the radical anions and causes a shift in the π-spin distribution away from that benzene ring which is linked to the two others by the essential single bonds C(4a)—C(4b) and C(14a)—C(14b). This finding suggests that the steric hindrance in , and is alleviated by twisting this ring out of coplanarity with the remaining (Z)-stilbene-like π-system.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19910740321
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