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  • 1
    Electronic Resource
    Electronic Resource
    Origin of high efficiency and specificity of biochemical reactions (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 857-872 
    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: It is suggested that the extreme efficiency and specificity observed for chemical reactions in biological systems (compared to chemical reactions occurring under common chemical conditions) is mainly due to special features of these reactions. A key position is ascribed to the role of weak intermolecular interactions (also called noncovalent or van der Waals); in addition, the important role of the entropy and of cyclic or cavitylike shapes of numerous reaction sites, together with the influence of strong local electric fields on transport phenomena and reactivity are discussed. The greatest attention is paid to the applicability of computational methods for evaluation of weak intermolecular interactions, ranging from beyond Hartree - Fock methods to empirical potentials.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260523
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  • 2
    Electronic Resource
    Electronic Resource
    Probable physical mechanisms of the activation of oncogenes through carcinogens (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 955-964 
    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: A brief review is given of the three main known biochemical mechanisms of human oncogene activation. The underlying possible physical and chemical mechanisms (both short- and long-range) caused by chemical carcinogens are also briefly discussed. The probable role in carcinogenesis of conformational solitons generated after the release of carcinogens previously bound to nucleotide bases is pointed out. For such a soliton the Hamiltonian is written down and the solution of classical equations of motion is outlined.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260530
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  • 3
    Electronic Resource
    Electronic Resource
    Dependence of MO shapes on a continuous measure of delocalization (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 1-13 
    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: Whereas localization of orbitals has long been a tool for a semiclassical interpretation of chemical properties, it is in fact electron delocalization that is a fundamental property of quantum mechanical molecules. A mathematically well-defined measure is suggested for the degree of delocalization of molecular orbitals. It is shown that an orbital set of maximum delocalization exists for which the degree of delocalization depends on the charge distribution of the molecule. Hartree-Fock canonical orbitals are definitely more localized than the most uniformaly distributed MO's giving an equivalent description of the molecule. The changes in the geometrical shape of molecular orbitals are studied passing (quasi-) continuously from the strongly localized description towards the most delocalized picture. In the case of charge-inhomogeneities even the most delocalized orbitals remain rather compact. The degree of maximum delocalization may be correlated with chemical properties such as reactivity. The shape distortion of MO's under the perturbing effect of other ions and small molecules is investigated in several examples.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340804
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  • 4
    Electronic Resource
    Electronic Resource
    Mathematical characterization and shape analysis of localized, fractal, and complex distributions in extended systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 539-553 
    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 availability of recent supercomputers and massively parallel computing facilities makes possible the calculation of the electronic structure of highly extended (mesoscopic) molecular networks. Disorder, which is practically always present in these systems, causes an extreme complexity of the wave function that typically shows multifractal behavior in the intermediate length scale. Multifractal analysis, however, is possible only on systems that cover several orders of length scales. Though such calculation can be carried out on model systems, it is beyond the bounds of present ab initio or semiempirical treatments. In this contribution, a shape-analysis method of the wave function is given that is applicable both for localized and multifractal one-particle states even in moderately large networks without a regular geometrical structure. No boxing of the distributions is necessary through several orders of magnitude of scaling distances. Multifractal behavior and different regularly decaying localization shape functions can be distinguished. Finite-size multifractal distributions are also discussed. The described method is intended to serve as an easily applicable and efficient tool for bridging over the gap between the wave-function analysis of systems containing macroscopic and moderately large number of particles. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510619
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  • 5
    Electronic Resource
    Electronic Resource
    A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 17-37 
    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: Some alternative methodologies for the construction of reliable charge density models, involving distributed multipole schemes, potential fitted atomic charges, and a recent approach proposed by Ferenczy, are compared and analyzed critically. Ferenczy's method, which combines the distributed multipole description and the classical least-squares fit, allows one to get an insight into the well-known shortcomings of standard potential- or field-derived atomic charge models. It is now demonstrated that the conformational dependence of fitted point charges is not exclusively due to through-space inductive effects, but that it can be partly rationalized by the reorientation of the atomic multipoles. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520104
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  • 6
    Electronic Resource
    Electronic Resource
    Effect of side-chain disorder on the electronic structure of proteins (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 995-1006 
    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 influence of side-chain disorder on the electronic structure of proteins has been investigated in the case of polypeptides containing two or three different amino acid residues. It has been found that due to the different potentials of different side-chain groups, the original valence and conduction bands of the homopolypeptides are split into narrow bands. The comparison of the densities of electronic states in simple homopolypeptides and in composite polymers shows that new forbidden regions in the energy spectrum of proteins may develop. The consequences of these effects for the semiconductive properties of proteins are discussed.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170514
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  • 7
    Electronic Resource
    Electronic Resource
    Albert Szent-Györgyi's impact on theoretical biophysicsIn memorium of my Great Teacher, and Respected Friend, October 22, 1986. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 3-7 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320804
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  • 8
    Electronic Resource
    Electronic Resource
    Preface to the proceedings of the first congress of the international society for theoretical chemical physics (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 343-344 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510602
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  • 9
    Electronic Resource
    Electronic Resource
    Theory of hopping conductivity of proteins (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 491-506 
    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: Quantum chemical calculations for two different kinds of native proteins (pig insulin and hen egg white lysozyme) were done by the extended negative factor counting method in which the matrix elements have been calculated at the ab initio level with the help of a minimal basis and the simulation of the aqueous solution environment. The hopping conductivities were worked out by the formulas of the random walk theory of Lax and co-workers. The electronic density of states of these native proteins confirmed the conclusions obtained previously from aperiodic model peptides chains. The results show that the ac conductivity vs. frequency curve of these native proteins lies in the range of some typical good inorganic amorphous conductors and thus confirm that proteins, if doped, are amorphous conductors. The behavior of the ac conductivities of the proteins in different ranges of frequencies are discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520220
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  • 10
    Electronic Resource
    Electronic Resource
    Treatment of aperiodicity and correlation in polymers (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1073-1081 
    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 negative factor counting method (in its simple and matrix block form) for the determination of the density of states of disordered polymer chains and its applications to different aperiodic organic polymers are reviewed. The problems of the calculation of the correlation energy in large systems like polymers will be discussed. Different ways for the partitioning of an energy band into regions make it possible to perform Møller-Plesset perturbation theoretical calculations on polymers. Applications to hydrogen chains are presented. Finally, possible applications to disordered polymers are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230331
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