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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1643-1652 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron density and the molecular electrostatic potential of the β-carbolines are studied using ab initio STO-3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 46 (1993), S. 515-518 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Squeezed states are normally studied in configuration space or using the Glauber formalism for the coherent states. Here we show that the use of the Fock-Bargmann space can lead to more general solutions, especially in the case of squeezed states associated with the square of field amplitude. The relations that we obtain are completely general and several well-known, approximate results can be obtained as the limit cases of our approach.© 1993 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1627-1641 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Similarities and differences between mitochondrial monoamine oxidase (MAO) substrates and inhibitors (both A and B types) are considered, studying quantitatively two molecular properties: electron density and molecular electrostatic potential (MEP). The following molecules are considered: substrates: PHEA, BZA, tele-N-methyl-histamine, phenylethanolamine, phenylpropylamine, tryptamine, dopamine, phenoxylethylamine, noradrenaline, serotonin, and p-nitro-phenylethanolamine; inhibitors: Deprenil, Clorgyline, and Lilly 51641 (only the moiety involved in the A-B differentiation is considered). The wave functions needed to calculate the analyzed properties are of ab initio quality, and have been calculated in analogous conformations, all near the energetic minima. Electron densities distributions are qualitatively compared by means of a correlation coefficient defined over the whole space. Otherwise, patterns of the possible zones of electrostatic interactions are described by means of the distances and angles between minima, in order to differentiate MAO-A and MAO-B substrates. The results reproduce efficiently the experimental classification and enable us to predict the type of enzymatic action of molecules not yet experimentally classified.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 261-264 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Similarities between the Franck-Condon effect and the concept of Squeezed States have been advanced as a conjecture in the past, or noticed as a marginal fact, without giving a full explanation of how these two important concepts are connected. In this work we outline a unifying formulation that contains as special cases both phenomena. The power of the new approach is shown in a general formula from which all particular cases can be derived. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
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