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  • 1980-1984  (5)
  • 1975-1979  (2)
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 983-993 
    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 mathematical model to relate order and rotational motion in lipid hydrocarbon chains in biological membranes is proposed. Schrödinger equations with suitable potential functions for C—C rotations in lipid hydrocarbons chains have been solved to obtain wave functions characterizing these motions. For a free chain a threefold potential function has been assumed. The effect of collisions between neighboring chains in a membrane is considered by including another term (δ function) in the potential function.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 33-40 
    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 novel model of interaction between peptide backbone and nucleic acid base pairs, proposed earlier on the basis of model building studies has been theoretically investigated. Interaction energies for two different schemes of H-bond interaction between peptide backbone and base pairs A—U and G—C have been calculated for different conformations of peptide backbone. The different H-bond parameters have been calculated. The importance of such an interaction in specific recognition has been discussed in light of the results of theoretical calculations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 23-32 
    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: Model building, difference spectroscopy, and 1H and 13C NMR experiments have been carried out to study the binding of poly(L-Ser) with the polyribonucleotides poly(A) and poly(U) at pH 7.1. Studies have also been carried out with base paired duplexes poly(A)ṁpoly(U). Peak doubling of Cα and carbonyl resonances in the 13C NMR spectrum of poly(L-Ser) in presence of polyribonucleotides is observed. From the chemical shifts and the linewidth, it is concluded that the interaction occurs through hydrogen bonding between the nucleic acid bases and the peptide backbone. In case of poly(A) and poly(U) the hydrogen bonding scheme with peptide backbone is different from that in the base paired poly(A)ṁpoly(U). The possible binding schemes of double stranded DNA and peptide backbone have been investigated using model building and potential energy calculations. The hydrogen bonding schemes discriminate between various base pairs and their sequence. It is concluded that protein backbone can play an important role in protein-nucleic acid recognition schemes.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 411-428 
    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 general quantum-mechanical description of molecular transport across biological membranes has been developed. The one-dimensional Schrödinger equation for the motion of ions and molecules across the biological membrane has been solved using reasonable potential barriers. Two types of potential profiles for such transports have been considered: a flat barrier proposed by Hall et al. for lipids and an oscillatory potential proposed by Lauger for lipids and by us in this paper for intrinsic proteins. The general behavior of the transmission coefficient as a function of energy and the variation of the permeability as a function of structural changes in the membrane have been discussed. Finally, the importance and areas of applicability of such a theory have been pointed out.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 19-29 
    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: Preferred conformations of phospholipids have been predicted through quantum-chemical techniques and classical potential functions. An essential condition for a conformation to exist in a biomembrane is that it should be possible for it to organize in the form of a bilayer. Taking into consideration the conformational flexibility of the polar head group, organization at the lipid-water interface has been considered. The biological implications of such an organization in terms of formation of “hydrophobic channels” is discussed. Quantum-mechanical investigations on the transport phenomenon have shown that the “selectivity” of biological membranes is connected with the “organization.” Calculations of the quantum-mechanical transmission coefficients for different model potential profiles indicate that minor differences in the height of potential barriers in certain regions can lead to significant changes in transmission coefficients. The “directional selectivity” of substrates (differences in transmission coefficients for flow in and out of the cell) can be explained on the basis of differences in membrane organization. These results have some important consequences in the evolutionary process in biological membranes.
    Additional Material: 7 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 17 (1981), S. 71-73 
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C spin lattice relaxation times (T1) of glyceryl trivalerate have been measured as a function of concentration in CDCl3 solutions. The T1 values indicate that there is a gradient in the rate of rotational motions around the C—C bonds in the hydrocarbon chains, the rate increasing towards the methyl groups. Examination of T1 values as a function of concentration suggests that glyceryl trivalerate does not aggregate in CDCl3 solutions, unlike other lipids with long hydrocarbon chains. It is concluded that the length of the hydrocarbon chain plays a dominant role in determining the aggregation behaviour of lipids in solution.
    Additional Material: 2 Ill.
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  • 7
    Publication Date: 1983-02-01
    Print ISSN: 0014-2956
    Electronic ISSN: 1432-1033
    Topics: Biology , Chemistry and Pharmacology , Medicine
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