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  • 1
    Electronic Resource
    Electronic Resource
    Geometries of functional group interactions in enzyme-ligand complexes: Guides for receptor modelling (1989)
    Springer
    Journal of computer aided molecular design 3 (1989), S. 67-84 
    Details
    ISSN: 1573-4951
    Keywords: Receptor modelling ; Enzyme-ligand complexes ; X-ray data ; Functional group orientations ; Geometry of intermolecular interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary An approach is described which makes use of X-ray structural data from enzyme-ligand complexes in order to obtain information for application in receptor modelling. The atomic surroundings of five different ligand functional groups were determined for all complex structures recorded in the Brookhaven Protein Data Bank. These atomic surroundings were then superimposed with respect to the atoms of the functional groups of the ligands in order to obtain clouds of neighbouring atoms. General principles were sought to describe the orientiation or favoured position of groups or atoms around those functional groups when bound to a macromolecule. Some simple conclusions and leads for further modelling were thus derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01590996
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Kombinierte Anwendung von NOE-Experiment und Molekül-Mechanik-Rechnungen zur Lösung eines stereochemischen Problems (1987)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 70 (1987), S. 2152-2158 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Combined Application of NOE Experiment and Force-Field Calculations for the Solution of a Stereochemical ProblemThe determination of NO effects using modern NMR techniques yields valuable information on internuclear distances in molecules. The correct interpretation of these effects in highly flexible molecules with anisotropic internal motions can be improved in reliability and efficiency by the concomitant application of force field calculation. The evaluation of an additional parameter from the results of such a calculation, which can directly be correlated with the experimental data, is demonstrated. Nevertheless, inherent problems in both the NOE measurements and molecular mechanics should be taken into account for a careful interpretation of the results.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19870700821
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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