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  • 1
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of theoretical investigations are reported concerning the possibility of impurity-type charge carrier production in proteins. The energy band structures of the periodic protein model polyglycine calculated with the aid of the ab initio Hartree-Fock crystal orbital method and corrected afterwards for long-range correlation effects are compared with the empty levels of glyoxal, methyl-glyoxal, acrolein, and croton-aldehyde, suggested recently by Albert Szent-Györgyi as possible acceptors against proteins. The comparison with previous supermolecule calculations shows that appreciable charge transfer can be expected to glyoxal, methyl-glyoxal, and acrolein from the polypeptides, while croton-aldehyde is probably less efficient in this relation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: First, several reminiscences are recalled about the author's encounters with such a beautiful person as Professor Jean-Louis Calais. Since Jean-Louis was very much interested - among other things - in the correlation problem of solids, different methods are reviewed for the correlation correction of the energy bands of 1D and 2D periodic systems as well for the levels of 1D nonperiodic chains. The results obtained show a very good agreement with experiment for the fundamental gap and exciton spectra of different polymers, for the mechanical properties of polyethylene, as well for other not-here-described physical properties of different polymeric systems. The coding of these methods for the relativistic case is in progress. © 1997 John Wiley & Sons, Inc.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: According to the central dogma of molecular biology, information flows in the living cell from DNA through RNA to proteins. Therefore most investigations of cancer initiation try to explain these effects by carcinogen binding to, or radiation hits on, DNA which lead to the first steps of the malignant transformations. On the other hand, recent detailed theoretical investigations have shown that proteins are good disordered hopping conductors (their conductivity is in the order of good conducting amorphous glasses). Their conductivity can be substantially influenced by binding of chemicals or by the effects of radiation if they cause conformational changes (as recent calculations have shown). These effects can also destroy bonds or generate new bonds in proteins. If the affected proteins are regulatory proteins, they can be inactivated in both ways. Namely, on the basis of Warburg's experiments, one can postulate that if the hindrance of oxygen metabolism leads to fermentation, and with it to the malignant transformation, this means also the hindrance of electron flow in the Szent-Györgyi-Krebs cycle. In other words the hindrance of electron transport in this cycle most probably has the same effect as the lack of oxygen, which in this way most probably leads again to a malignant transformation. Finally the inactivation of regulatory enzymes can influence also the regulation of the expression of oncogenes. If in this way oncogenes become overactivated (or antioncogenes become inactive), the changes started by the inactivation of regulatory enzymes become hereditary. It seems that if we look at the cell as a complicated self-regulatory system, primary changes both at their DNA or regulatory protein molecules caused by external agents can disturb its self-regulation and transform it in this way into another stationary, possibly precancerous, state.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 379-385, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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