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  • 1
    Electronic Resource
    Electronic Resource
    The extended polarizable continuum model for calculation of solvent effects
    Amsterdam : Elsevier
    Journal of Molecular Structure: THEOCHEM 179 (1988), S. 353-366 
    Details
    ISSN: 0166-1280
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0166-1280(88)80134-9
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Approximate methods for solvent effects calculations on biomolecules
    Amsterdam : Elsevier
    Journal of Molecular Structure: THEOCHEM 183 (1989), S. 403-419 
    Details
    ISSN: 0166-1280
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0166-1280(89)80020-X
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Modelling of β-Cyclodextrin with L-α-Aminoacids Residues (1999)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 34 (1999), S. 69-84 
    Details
    ISSN: 1573-1111
    Keywords: β-cyclodextrin ; α-aminoacids ; pentapeptides ; inclusion complexes ; host–guest interaction ; molecular simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A computational study of host-guest inclusion complexes between β-cyclodextrin (β-CD) and the 20 natural L-α-aminoacids and some selected pentapeptides was carried out and aimed at understanding the nature of the driving forces and mechanism leading to their formation. Relative complexation energies for the complexes with β-CD were calculated in both cases and the solvation Gibbs free energies were also evaluated for the single L-α-aminoacids. The computed results indicate strong possibilities of formation of inclusion complexes between β-CD and single L-α-aminoacids as well as pentapeptides which have hydrophobic side chains. In addition, noteworthy interactions of the side chain of the pentapeptides with the β-CD were also elucidated. A detailed molecular dynamics calculation of one of the representative pentapeptide/β-CD inclusion complex (β-CD/CH3-Ala-Ala- TYR-Ala-Ala-CH3) in aqueous solution has also been carried out. Molecular dynamics calculations support aspects connected with the formation and description of hydrogen bonds and with the role of dispersion forces in the inclusion complex in water.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008098708797
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    QSAR and Mechanistic studies on the genotoxic compounds including environmental effects (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 153-165 
    Details
    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 effects of a proximate condensed environment as the solvent and cellular structured patterns (biopolymers, membranes, etc.) play an important role in determination of the courses of molecular processes in biology. We present here the background of methods developed for such an environmental effects estimation combining the continuum and discrete models. Their applications within theoretical studies into the mechanisms of carcinogenic action of alkylating N-nitrosocompounds are shown. The results given cover four different areas, namely the quantitative structure-activity relationship, mechanistic studies into their metabolic activation reactions, interactions of the ultimate carcinogens with DNA, and finally their genetic consequences.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350109
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