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  • 1
    Electronic Resource
    Electronic Resource
    Chemistry of dihydropyridines (1972)
    s.l. : American Chemical Society
    Chemical reviews 72 (1972), S. 1-42 
    Details
    ISSN: 1520-6890
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/cr60275a001
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Development in dihydropyridine chemistry (1982)
    s.l. : American Chemical Society
    Industrial and engineering chemistry 21 (1982), S. 191-261 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/i300006a012
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Über die sterische Beziehung der Sandarakopimarsäure zu den Dextropimarsäuren (1959)
    Springer
    Naturwissenschaften 46 (1959), S. 322-323 
    Details
    ISSN: 1432-1904
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology , Natural Sciences in General
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00599645
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Study of methanetriol decomposition mechanisms (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 649-655 
    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: Using ab initio HF/6-31G** and MP2/6-31G** calculations alternative reactions HC(OH)3 → HCO2H + H2O and HC(OH)3 + H2O → HCO2H + 2H2O are investigated and the results are compared with relevant PM3, HF/3-21G, and HF/6-31G data. Reactant and product complexes as well as transition states are located on corresponding potential energy surfaces. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    Molecular orbital study on the active center of lactate dehydrogenase (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1029-1040 
    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: In the active site of lactate dehydrogenase important roles are given to aminoacids His195 and Arg171. The coenzyme nicotinamide adenine dinucleotide (NAD) is required in oxidized form (NAD+) for the enzymatic oxidation of the substrate L-lactate. Molecular orbital methods CNDO/2, INDO, and EHT were applied to the study of the model of active center of lactate dehydrogenase. An energetically preferred arrangement of the models of His195, Arg171, NAD+, and lactate was found. Possible biochemical aspects of these arrangements are discussed.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210607
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  • 6
    Electronic Resource
    Electronic Resource
    An ab initioLCAO-MO study of the substituent effect in benzenoid systems: Meta- and para-substituted benzoic acids (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 21-33 
    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: Theoretical substituent effects upon the acidity of the title compounds were investigated using STO-3G basis sets augmented by diffuse functions for all oxygen atomic centers of the probe groups. The results are discussed in connection with the available gas-phase data within a novel conception of attractive and repulsive substituent effects.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260103
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  • 7
    Electronic Resource
    Electronic Resource
    Semiempirical MO study of pyruvate substrate behavior in the active center of lactate dehydrogenasePart XX in the Series On Calculation of Biologically Important Compounds; Part XIX: Coll. Czech. Chem. Commun., 48, 504 (1983). (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 479-489 
    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: In a previous paper [J. Krechl and J. Kuthan, Int. J. Quantum Chem. 21, 1029 (1982)] the energetically preferred configuration of the supermolecular His 195, Arg 171, NAD+, and lactate system was approximatively calculated. In this paper the EHT, CNDO/2 and INDO methods were used for an analogous reacting complex of lactate dehydrogenase involving His 195, Arg 171, NADH, and pyruvate models. Calculated quantum chemical data for the supermolecule I - II - III - IV are discussed in relation to a possible course of the enzymatic reaction.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560240505
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    A study of methanetetraol dehydration to carbonic acid (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 315-322 
    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: Two alternative dehydration reactions C(OH)4 → (HO)2CO + H2O and C(OH)4 + H2O → (HO)2CO + 2H2O are studied by ab initio Becke3LYP/6-311 + G** and MP2/6-31G** methods. Calculated energy and geometry characteristics of intermediates and transition states predict a catalytic effect of one water molecule and the exothermism of the transformations. Relevant HF/6-311 + G**, HF/6-31G**, HF/6-31G, and HF/3-21G calculations were performed for comparison. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 9
    Electronic Resource
    Electronic Resource
    Methanediol decomposition mechanisms: A study considering various ab initio approaches (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 47-55 
    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 alternative decomposition reactions CH2(OH)2 → CH2O + H2O and CH2(OH)2 + H2O → CH2O + 2H2O are investigated using the semiempirical PM3 as well as the ab initio HF/3-21G, HF/6-31G, HF/6-31G**, and MP2/6-31G** calculations. Reactants, products, and appropriate transition states are located on corresponding potential energy surfaces and compared with those reported in earlier studies. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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