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  • Computational Chemistry and Molecular Modeling  (23)
  • Conformations  (1)
  • 1
    Electronic Resource
    Electronic Resource
    A theoretical investigation of the preferred conformations of glutathione and its constituent amino acid residues (1980)
    Springer
    Theoretical chemistry accounts 57 (1980), S. 25-41 
    Details
    ISSN: 1432-2234
    Keywords: PCILO ; Glutathione ; Conformations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The preferred conformations of the tripeptide glutathione have been investigated by performing quantum mechanical calculations using the PCILO method. A series of model compounds representing fragments of the tripeptide has been studied as well as the complete molecule. The results are compared with the available experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547994
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  • 2
    Electronic Resource
    Electronic Resource
    Ab-initio calculations of charge transfer interactions involving ascorbic acid and its metabolites (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 81-93 
    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: Ascorbic acid enhances the free radical electron spin resonance signal obtained when methylamine interacts with methylglyoxal. Previous ab-initio calculations have shown that methylglyoxal and other ketoaldehydes may act as possible electron acceptors in Szent-Györgyi's theory of cancer. Ascorbic acid is also known to be involved in cancer.The ab-initio SCF method has been used to study the electronic structure of ascorbic acid and its metabolites. The bulk of the calculations involved the use of α-hydroxytetronic acid as a model for ascorbic acid, and related compounds as models for the ascorbyl radical and dehydroascorbic acid. Complete geometry optimizations by the force method were carried out for the model compounds, using an STO-3G basis set.To obtain an estimate of possible charge transfer involving these molecules, ab-initio “supermolecule” calculations were carried out using formamide and glyoxal. A large number of planar and stacked orientations were considered The anion acts as a substantial donor in many of the stacked conformations, but the charge transfer is rather small in all these systems.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200707
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  • 3
    Electronic Resource
    Electronic Resource
    A theoretical study of N-nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'-dimethyl nitrosamine (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 751-762 
    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 results of ab initio calculations using a 4-21G basis set are reported for various possible metabolites of N,N'-dimethylnitrosamine. The relevance of these results to the nature of the alkylating agent is discussed. Although the calculations widen the range of possible alkylating agents that need to be considered, the diazonium ion appears to be the most likely candidate.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300604
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  • 4
    Electronic Resource
    Electronic Resource
    Electrostatic potential maps of flavone acetic acids: A new class of antitumor drugs (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 697-705 
    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: Complete geometry optimizations have been carried out with the AM1 method on flavone acetic acid and several of its derivatives. Molecular electrostatic potential maps have been used to predict new com.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340870
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic structure of SiH2, PH2, and their positive and negative ions (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 39-53 
    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: Ab initio LCAO-MO-SCF calculations on SiH2 and PH2 and their positive and negative ions are reported, using a variety of Gaussian basis sets. The charge distribution, bonding, and molecular properties of these ions are compared with the available experimental data.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140105
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  • 6
    Electronic Resource
    Electronic Resource
    Inhibition of glyoxalase I in vitro by flavones (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 195-200 
    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: Based on previous research from these laboratories various structural analogs of 3-hydroxyflavone were tested for inhibition of glyoxalse I (S-lactoyl-glutathione methylglyoxal lyase, isomerizing; EC 4.4.1.5). The substrate of glyoxalse I (Glo I), methylglyoxal, has growth inhibitory properties. Glo I was purified 7000-fold from human red blood cells, and the concentration of various flavones was determined for 50% inhibition (I50) of enzyme activity. These compounds resemble the transition state of the methylglyoxal hemimercaptal as previously reported [Int. J. Quantum Chem. Quantum Biol. Symp., 10, 357 (1983)]. The I50 in μM varies from 5 to 330 for the flavones tested, with the parent compound 3-hydroxyflavone having an I50 of 10 μM. The most inhibitory compound in vitro was myricetin (5 μM), which has a 3′,4′,5′-trihydroxyphenolic ring at the 2 position of the pyrone ring.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260720
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  • 7
    Electronic Resource
    Electronic Resource
    Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. I. The nitrosation of amines (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 167-181 
    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: Ab initio calculations have been carried out on the reaction of NO+ with amines, using a 4-21G basis set. The influence of solvation was investigated using one to three molecules of H2O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH3+ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260718
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  • 8
    Electronic Resource
    Electronic Resource
    Hydrated carbonium ions as possible nitrosamine metabolites: An ab initio study (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 123-131 
    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: Various isomers of CH3(H2O)n+ (where n = 1-3) have been studied using self-consistent field gradient techniques. The calculations have largely employed a split valence (4-21G) basis set, although the effects of polarization functions and electron correlation have been considered for a model system. A mechanism for the formation of CH3OH from CH3(H2O)n+, involving linear hydration chains, is proposed, and the relevance of the results to the various proposed pathways for the decomposition of nitrosamine metabolites is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320111
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  • 9
    Electronic Resource
    Electronic Resource
    Ab initio calculations of the electronic structures of Dimethylnitrosamine (DMN) and its Metabolite Hydroxydimethylnitrosamine (HDMN): A possible intermediate in carcinogenesis by DMN (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 431-443 
    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 structure of N,N'-dimethylnitrosamine (DMN) and its α-hydroxy derivative have been computed using the ab initio force method with a 4-21 basis set. The results are compared with experiment for DMN.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210208
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  • 10
    Electronic Resource
    Electronic Resource
    The structure and acid-base properties of methyl and silyl amines and phosphines: An ab-initio SCF study (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 495-506 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structures of the methyl and silyl amines and phosphines and their ions have been calculated using ab-initio SCF theory and the 3-21G basis set. The computed structures give excellent agreement with the available experiment data without the inclusion of d functions, with the exception of (SiH3)2N- and the isoelectronic molecules (SiH3)2O and (SiH3)2C2- where d functions are essential. The observed trends in computed basicities and acidities are reproduced by the calculations.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030407
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