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  • 1
    Electronic Resource
    Electronic Resource
    New helicase-primase inhibitors as drug candidates for the treatment of herpes simplex disease (2002)
    [s.l.] : Nature Publishing Group
    Nature medicine 8 (2002), S. 392-398 
    Details
    ISSN: 1546-170X
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Medicine
    Notes: [Auszug] The vast majority of the world population is infected with at least one member of the human herpesvirus family. Herpes simplex virus (HSV) infections are the cause of cold sores and genital herpes as well as life-threatening or sight-impairing disease mainly in immunocompromized patients, pregnant ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/nm0402-392
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  • 2
    Electronic Resource
    Electronic Resource
    Location of transition states and stable intermediates by MINIMAX/MINIMI optimization of synchronous transit pathways (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 269-290 
    Details
    ISSN: 1432-2234
    Keywords: MINIMAX/MINIMI optimization ; Location of transition states ; Stable intermediates
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The MINIMAX/MINIMI concept for the location of transition states and/or stable intermediates of chemical reactions is introduced, based on the synchronous transit method. According to this strategy, minimization of quadratic synchronous transit path maxima or minima is achieved by constrained exhaustive optimization of internal coordinates. The method and its efficiency are demonstrated for two-dimensional model surfaces as well as for thermally allowed electrocyclic interconversions of cyclopropyl-/allyl-cation and cyclobutene-/butadiene (gauche) within the framework of MNDO-SCF calculations. Thus, in both cases a direct comparison with the exact solution determined by minimization of the scalar gradient norm and cross reference to the original work of Halgren and Lipscomb [3] is possible.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01151605
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  • 3
    Electronic Resource
    Electronic Resource
    The electronic substituent influence on the thermally allowed electrocyclic interconversion cyclobutene/butadiene. A MNDO study (1984)
    Springer
    Theoretical chemistry accounts 65 (1984), S. 33-47 
    Details
    ISSN: 1432-2234
    Keywords: Electrocyclic reactions ; prediction of substituent effects ; synchronous transit/MINIMAX method ; semiempirical calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The effects of donor/acceptor substitution on the conrotatory cyclobutene/butadiene interconversion have not yet been experimentally studied. MNDO Synchronous Transit/MINIMAX calculations for all possible combinations of NH2/NH3 + 3 groups at the fissile single bond reveal very large substituent effects on the opening reactions and reverse cyclisations. Diamino(1b/2b), diammonio-(1c/2c) and amino-ammonio-substitutions (1d/2d) change the activation energy of the reference ring opening reaction (1a → 2a) from 49.9 kcal/mol to 34.7, 29.8 and 26.0 kcal/mol, respectively. This rate enhancement parallels the monotone shift of the transition state pathcoordinate towards the cyclobutenes. Relative to the electrocyclic reactions 1a/2a — 1c/2c the calculated result for 1d/2d is in opposition to the Hammond postulate, but a detailed analysis of the reaction paths suggests a mechanistic deviation in this kind of reaction. The calculated data for the reference process (1a/2a) and the oxetene isomerisation (3/4) when compared with available experimental data indicate that the MNDO calculations accurately reflect the experimental trends.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552297
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  • 4
    Electronic Resource
    Electronic Resource
    The electronic substituent influence on the thermally allowed electrocyclic interconversion cyclobutene/butadiene. A MNDO study (1984)
    Springer
    Theoretical chemistry accounts 65 (1984), S. 33-47 
    Details
    ISSN: 1432-2234
    Keywords: Electrocyclic reactions ; prediction of substituent effects ; synchronous transit/MINIMAX method ; semiempirical calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The effects of donor/acceptor substitution on the conrotatory cyclobutene/butadiene interconversion have not yet been experimentally studied. MNDO Synchronous Transit/MINIMAX calculations for all possible combinations of NH2/NH3 + 3 groups at the fissile single bond reveal very large substituent effects on the opening reactions and reverse cyclisations. Diamino(1b/2b), diammonio-(1c/2c) and amino-ammonio-substitutions (1d/2d) change the activation energy of the reference ring opening reaction (1a →2a) from 49.9 kcal/mol to 34.7, 29.8 and 26.0 kcal/mol, respectively. This rate enhancement parallels the monotone shift of the transition state pathcoordinate towards the cyclobutenes. Relative to the electrocyclic reactions1a/2a —1c/2c the calculated result for1d/2d is in opposition to the Hammond postulate, but a detailed analysis of the reaction paths suggests a mechanistic deviation in this kind of reaction. The calculated data for the reference process (1a/2a) and the oxetene isomerisation (3/4) when compared with available experimental data indicate that the MNDO calculations accurately reflect the experimental trends.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02427578
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    Paper (German National Licenses)
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