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  • Atomic, Molecular and Optical Physics  (16)
  • Wiley-Blackwell  (16)
  • American Chemical Society
  • Cambridge University Press
  • 1980-1984  (16)
  • 1940-1944
  • 1981  (16)
Collection
Keywords
Publisher
  • Wiley-Blackwell  (16)
  • American Chemical Society
  • Cambridge University Press
Years
  • 1980-1984  (16)
  • 1940-1944
Year
  • 1
    Electronic Resource
    Electronic Resource
    Catecholamine interaction with anionic sites - A model study (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1225-1231 
    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: Interactions of catecholamines with acidic sites in the biophase are likely to be involved in the control of the receptors activity as well as in storage and transport mechanisms. In view of the importance of the phenomena a model study of ethanolamine-phosphate complexes was made. The electrostatic interaction energy surface was calculated in the charge density multipole expansion approximation with terms up to quadrupole. The consecutive minimal energy conformation shows the importance for the interaction with the biophase of the catechol ring steric and electronic relation to the side chain.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200607
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  • 2
    Electronic Resource
    Electronic Resource
    Implications of aminoacyladenylate conformations in the prebiotic polypeptide synthesis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 139-148 
    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: Aminoacyladenylates play a central part in both protein enzymatic and polypeptide prebiotic synthesis. Previous general studies on aminoacyladenylate conformations were extended to some aspects related to polypeptide prebiotic synthesis. Major conclusions drawn from these quantum mechanical PCILO calculations are: (1) In the presence of an ammonium group the glycylphosphate system forms a double seven-membered ring. This folded conformation possesses an important rigidity. This occurs in neutral or acidic solutions. It agrees with experimental observations showing that there is no polymerization in this case, in the absence of catalyst. Thus the catalytic part of montmorillonite clays, which can break the ring by compensation of the anionic and cationic charges, can be understood. (2) When the amine group remains in its neutral form (in basic solutions), numerous stereo structures are allowed for the glycylphosphate stem, among which a ring of weak stability. This is still in good agreement with the observation of polycondensation at high pH without catalyst. (3) The phosphate linking system is flexible enough to allow the extension of the polypeptide chain between the clay layers. This is in accordance with the mechanism proposed by Paecht-Horowitz in which the phosphate is locked on the edge of the montmorillonite sheet.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200712
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  • 3
    Electronic Resource
    Electronic Resource
    Information theory interpretation of the Pauli principle and Hund rule (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 673-679 
    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: Making use of different information measures, the Pauli exclusion principle and the first Hund rule were found to be related to a trend toward acquiring a maximum information content of the atoms and molecules, and more generally, for any fermion system. The bosons conversely always have a minimum (zero) information content with respect to the permutation symmetry of their wave functions. Some new interpretations of the Pauli principle are presented.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190418
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  • 4
    Electronic Resource
    Electronic Resource
    Interaction of the mutagenic base analogs O6-methylguanine and N4-hydroxycytosine with potentially complementary bases (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 543-554 
    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: Infrared spectroscopy has been employed to study possible base pair interactions, in nonpolar media, between O6-methylguanine and uracil, cytosine and adenine; and between derivatives of N4-hydroxycytosine and adenine. The association constants of O6-methylguanine with uracil, cytosine, and adenine are well below 1M-1, whereas those for interaction of 1-methyl-N4-methoxycytosine and its 5-methyl derivative with adenine are identical, K = 14M-1. The significance of the latter finding is discussed in relation to the conformation of the exocyclic N4-methoxy group. Quantum chemical calculations, with the aid of the perturbation method, were carried out for the interaction of O6-methylguanine with uracil, cytosine, and adenine, to establish the most energetically favoured configurations for interactions of the free bases, and of the same base pairs in the B form of DNA. The role of the conformation of the exocyclic  - OCH3 group in O6-methylguanine is discussed. The relevance of both the experimental and theoretical results to mutagenesis by O6-methylguanine and N4-hydroxycytosine is examined.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200226
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  • 5
    Electronic Resource
    Electronic Resource
    The insulin transduction system: A biophysical model for mitogenesis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 365-371 
    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 model has been proposed to account for many of the intracellular actions of insulin. This model is called the insulin transduction system and consists of coordinated stimulation by insulin of the sodium pump and the Na:H exchange system in the plasma membrane. The primary end result of stimulation of the insulin transduction system is an elevation of intracellular pH, pHi. This model is a biophysical system which depends upon thermodynamic gradients across the plasma membrane and thus is a property only of the intact cell. Insulin is one of several agents that produce mitogenesis, that is, stimulate DNA synthesis and division in cultured cells. Arguments are presented that mitogenesis is triggered by activation of the insulin transduction system with a resulting elevation of PHi.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200733
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  • 6
    Electronic Resource
    Electronic Resource
    Static dipole and quadrupole polarizabilities of alkaline earth atoms (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 373-376 
    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: Static dipole and quadrupole polarizability (αd and αq, respectively) values of coupled Hartree-Fock quality have been calculated for the alkaline earth atoms Be(2s), Mg(3s), Ca(4s), and Sr(5s) using a method based on the many-body perturbation theory. The present values of αd and αq for Be and αd for Mg are in excellent agreement with the other available results of similar accuracy. The CHF calculations of αd for Sr and αq for Mg, Ca, and Sr are being reported for the first time.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190215
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  • 7
    Electronic Resource
    Electronic Resource
    Automatic geometry optimization for molecules with d orbitals. III. The EHT method with electrostatic correctionsPart II: see Ref. 1. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 585-591 
    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 procedure has been developed for automatic optimization of molecular structures in the EHT method with possible inclusion of electrostatic correction terms, operating with analytical formulas for the first derivative of the total energy in Cartesian coordinates in the s, p, d basis of Slater orbitals. Illustrative examples are given of optimization of the structural parameters of FeCl3, Fe2Cl6, FeCl4, FeCl4-, FeCl2, and FeCl2+ and of optimization of the reaction pathways of the dissociation of Fe2Cl6 yielding the other species of the above set. The values are in good argreement with the available experimental data; this agreement is discussed briefly in connection with the general applicability of the EHT method combined with automatic geometry optimization to theoretical study of compounds containing transition metal atoms.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190412
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  • 8
    Electronic Resource
    Electronic Resource
    Superoxide and lens of the eye: A new theory of cataractogenesisThis work was financially supported in part by grants from NIH (Ey02160-02 and Ey01292-06) and RPB, Inc. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 479-484 
    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 in vitro culture studies, it has been proposed that the photochemical generation of superoxide in the intraocular chambers provides a significant cataractous insult. Rat lens when maintained in medium generating excessive O2. -  is damaged as indexed by deterioration of the cation pump. If O2. -  levels are low (ambient levels), peroxidative degradation of lipids has been observed. These reactions are intuitively deleterious to tissue physiology and may contribute to the manner through which light may be toxic to lens in the long run, giving rise to senile cataracts. It was interesting to note that these deleterious reactions could be attenuated greatly by physiological levels of ascorbic acid. The significance of these in vitro studies to the in vitro situatiion as offered by the diurnal habitat of mankind remains yet to be known, but studies simulating such situation in experimental animal models are in progress.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200219
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  • 9
    Electronic Resource
    Electronic Resource
    Conduction processes of the gramicidin channel (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 385-399 
    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 significance of the gramicidin channel, its structural elements, and the importance of the peptide libration mechanism are reviewed. Elemental ionic processes of the single-channel currents are considered, which indicate the possibility of two- and three-site models. Data are presented which demonstrate the absence of interactions required for the three-site model, and the resulting free-energy profile for the two-site model is given for the most probable conducting state. The need to extend analyses to include an understanding of multiple conformational states is outlined, and results from approximate conformational energy calculations are presented showing that there are numerous low-energy conformations for the side chains of gramicidin. Specifically the interactions between L·Trp9 and L·Trp15 side chains and between D·Leu4…D·Leu10 are analyzed to show the existence of several energy minima separated by appreciable barriers. These findings provide the basis for understanding facilitated entry of the second ion into the channel and the occurrence of lipid-dependent dispersion of conductance states. Finally perspectives of the molecular mechanism of anesthetics are discussed relevant to the gramicidin channel mean lifetime and single-channel currents.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200735
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  • 10
    Electronic Resource
    Electronic Resource
    State of ions near a cathode: Adions or adatoms? (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1031-1041 
    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 the intent of this article to illustrate certain aspects of the present status of electrochemistry as regards theoretical interpretations. First a brief critical review of classical electrochemical kinetics is given and the directions are indicated in which improvement in theoretical treatments are hardly needed. Next, experimental results on the cathodic discharge of tin in darkness and in light are presented, and a tentative explanation based on the assumption that adatoms (and not adions) diffuse on the electrode surface as a result of stabilization by light is presented.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190613
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