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  • 1
    Electronic Resource
    Electronic Resource
    Effects of double-bond configuration on interaction between a moth sex pheromone component and its receptor (1987)
    Springer
    Journal of chemical ecology 13 (1987), S. 2023-2040 
    Details
    ISSN: 1573-1561
    Keywords: Structure-activity ; conformational energy ; molecular mechanics ; double-bond configuration ; Agrotis segetum ; Lepidoptera ; Noctuidae ; sex pheromone ; single-cell recordings ; receptor interaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Abstract The dependence of the electrophysiological activity on the change of double-bond configuration of (Z)-5-decenyl acetate, a pheromone component of the turnip moth,Agrotis segetum, and a dienic analog, (E)-2,(Z)-5-decadienyl acetate, have been investigated by single-cell measurements and molecular mechanics calculations (MM2). A previously reported model for the interaction between a moth sex pheromone component and its receptor has been refined. This new model gives an essentially quantitative correlation between the measured activities and the calculated conformational energies for a biologically active conformation defined by the model. Previously obtained structure-activity results for chain-elongated analogs of (Z)-5-decenyl acetate are significantly improved by the refined model. The effect of a change of the double-bond configuration on the substrate-receptor interaction is not additive but depends on the conformational properties of the entire molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01041729
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal Structure and Quantum Chemical Ab Initio Calculations of Ibotenic Acid, an Excitatory Amino Acid Receptor Agonist (1998)
    Springer
    Structural chemistry 9 (1998), S. 149-155 
    Details
    ISSN: 1572-9001
    Keywords: Ibotenic acid ; X-ray structure ; ab initio calculations ; conformational energy ; molecular flexibility
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ibotenic acid, a constituent of Amanita muscaria, is a potent NMDA receptor agonist. The structure of the ibotenic acid zwitterion monohydrate in the crystalline state has been determined by X-ray crystallography. The crystal structure has two ibotenic acid monohydrate formula units in the asymmetric unit and features an extensive hydrogen bond network. The ibotenic acid zwitter-ions in the crystalline state are compared to the in vacuo structure calculated by quantum chemical ab initio calculations at the HF/6-31+G* level and the effects of the hydrogen bond network on the structures in the solid state are discussed. The calculated potential energy curve with respect to side-chain orientation displays a single energy minimum. The conformations corresponding to the solid-state conformations are calculated to be ca. 2 kcal/mol higher in energy than the minimum-energy conformation in vacuo.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022468005689
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  • 3
    Electronic Resource
    Electronic Resource
    Structural features of muscimol, a potent GABAA receptor agonist, crystal structure and quantum chemicalab initio calculations (1997)
    Springer
    Structural chemistry 8 (1997), S. 443-451 
    Details
    ISSN: 1572-9001
    Keywords: Muscimol ; X-ray structure ; ab initio calculations ; conformational energy ; molecular flexibility
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Muscimol, a constituent of the mushroomAmanita muscaria, is a semirigid analogue of the inhibitory neurotransmitter 4-aminobutyric acid (GABA). X-ray structure determinations and quantum chemicalab initio calculations (HF/6-31G*) have been carried out on the muscimol zwitterion. The solid-state conformations of the muscimol zwitterion are calculated to be 1.6–2.2 kcal/mol higher in energy than that of the calculated minimum energy structurein vacuo. A comparison of the calculated and experimental structures indicates that the hydrogen bonding network in the solid state significantly affects the geometry of the molecular structure. This conclusion is supported by results ofab initio calculations on binary complexes between muscimol and an ammonium ion and between muscimol and a methoxide anion, simulating observed hydrogen bonding in the crystal structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02311703
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