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  • 1
    Electronic Resource
    Electronic Resource
    Multiconformational composite molecular potential fields in the analysis of drug action. I. Methodology and first evaluation using 5-HT and histamine action as examples (1995)
    Springer
    Journal of computer aided molecular design 9 (1995), S. 297-307 
    Details
    ISSN: 1573-4951
    Keywords: Drug design ; Structure-activity relationships ; Electrostatic maps ; Surfaces ; XEDs ; Molecular mechanics ; Histamine ; 5-HT
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The quality of molecular electrostatic maps generated by non-quantum mechanical methods has been improved using extended electron distributions. Further simplification has been achieved by distilling these maps down to their energy extrema. A new means of defining surface interaction has been added and the resulting composite map has been plotted for a limited number of low-lying conformers of a series of agonists and antagonists of the H2 and H3 receptors and 5-HT1A and 5-HT1D receptors. The results from the cross-comparison of these maps indicate their ability to distinguish the specific receptor. Interesting consequences of the method are that structural overlay is irrelevant, that several conformations may contribute to the overall binding pattern and that lesser pharmacological activities may be deduced from the results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00125171
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Forces in molecular recognition: Comparison of experimental data and molecular mechanics calculations (1988)
    Springer
    Journal of computer aided molecular design 2 (1988), S. 31-41 
    Details
    ISSN: 1573-4951
    Keywords: Antibiotic ; Vancomycin ; NMR ; Computer graphics ; Modelling ; Rotational barrier
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary NMR studies of the rotation barrier of the disaccharide of the glycopeptide antibiotic vancomycin have been used to test the performance of computer simulation techniques using molecular mechanics. In the absence of any solvated water, no correlation could be found between experiment and calculation. By introducing solvent water molecules into the binding region of the antibiotic, the NMR results could be simulated both qualitatively and quantitatively within experimental error without using massive computational resources.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01532051
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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