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  • 1
    ISSN: 1520-6041
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Chemical reviews 93 (1993), S. 2463-2486 
    ISSN: 1520-6890
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 1432-2137
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Medicago sativa L.) cultivars are available that produce high-quality forage; however, information is lacking on the consistency of cultivar forage quality over environments and the influence of stand age on quality. Our objectives were to evaluate alfalfa cultivars for consistency of forage quality over time and environments and to test the validity of sampling seeding-year stands for forage quality. We sample eight alfalfa entries (seven cultivars and one experimental germplasm) at bud and flower maturity stages in the seeding year (one harvest) and first production year (two harvests) in six states (Indiana, Kentucky, Minnesota, New York, Washington, and Wisconsin) ANOVA and orthogonal contrast analyses were conducted to assess entry × environment interactions for forage quality. First-cut forage in the first production year had lower forage quality than third-cut forage, and differences between entries were more pronounced at the first cutting. Including seeding-year data in the ANOVA produced a complex location × entry × stand age interaction, indicating that seeding-year data alone were insufficient to characterize alfalfa entries for forage quality. 'Cimarron VR', 'Arrow', and '5432' had the greatest stability for forage quality and could serve as high, medium, and low forage-quality checks, respectively, in forage quality testing trials. 'WL 322 HQ' and 'Pacesetter' often had high quality, but were not stable for forage quality over environments. Correlations between crude protein, acid detergent fiber (ADF), neutral detergent fiber (NDF), and in vitro digestible dry matter were consistent across locations, entries, cutting, and maturities. The high correlation between NDF and ADF (r ≥ 0.97, P ≤ 0.05) suggests that it may not be necessary to use both procedures to predict entry differences in forage quality.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Chirality 5 (1993), S. 51-57 
    ISSN: 0899-0042
    Keywords: molecular mechanic ; guest-host cyclodextrin complexes ; enantiodiscriminating forces ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A molecular mechanics investigation of R- vs. S-phenylethanol, R- vs. S-mandelic acid, R- vs. S-flurbiprofen, and R- vs. S-fenoprofen in their cyclodextrin crystal environments was undertaken. It was found that the dominant force responsible for guesthost complexation is the short-range London force; the enantiodiscriminating forces tend to be very small and are generally, but not always, dominated by long-range electrostatic contributions. Derivatized cyclodextrins are generally more enantiodiscriminating than native cyclodextrins, perhaps due to exterior rather than interior guest-host binding. © 1993 Wiley-Liss, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 121-125 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The concept of molecular kurtosis as a dynamic molecular shape descriptor is introduced and used to compare the relative flexibilities of benzene and cyclohexane. For small torsional deformations (〈15°) the potential energy surfaces are similar, indicating both molecules are flexible. Using molecular kurtosis, the stiffness of benzene and cyclohexane are compared from gas-phase stochastic dynamics simulations and validated by distributions found in the Cambridge Structural Database. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 285-295 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The concept of moment statistics for evaluating conformations of molecules derived from molecular dynamics simulations is presented. A comparison of the rigidity of tetralin with benzene and cyclohexane, the effect of “tooth thickness” in geared systems, the fluctional motion of a linear alkane, and the differences between dynamical motions of hydrogen-bonded systems in gas versus solution phases were studied. The strengths and weaknesses of implementing moment statistics as a tool for data reduction are described. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 10 (1997), S. 311-322 
    ISSN: 0894-3230
    Keywords: enantioselective binding ; gas chromatography ; chiral selection ; permethyl-β-cyclodextrin ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: ---Stochastic molecular dynamics simulations were used to determine the enantiomer retention orders of moderately polar analytes binding to permethylated β-cyclodextrin, a popular chiral stationary phase used in gas chromatography. It is found that averaging over multiple trajectories, each of which are lengthy, is required to faithfully reproduce experiment. From the simulations we find the major binding domain to be the interior of the macrocycle rather than the exterior with most analytes having a preference for associating to the primary rim rather than to the secondary rim. It is also found that the intermolecular forces responsible for holding the complexes together are the short range dispersion forces, and that the enantiodifferentiating forces of the competing diastereomeric complexes are dominated by the van der Waals contributions to the intermolecular energy. © 1997 John Wiley & Sons, Ltd.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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