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  • 1
    Electronic Resource
    Electronic Resource
    Simulated dipeptide recognition by vancomycin (1997)
    Chicester [u.a.] : Wiley-Blackwell
    Journal of Molecular Recognition 10 (1997), S. 73-87 
    Details
    ISSN: 0952-3499
    Keywords: glycopeptide antibiotics ; free energy perturbation ; molecular dynamics simulation ; molecular recognition ; computer-assisted drug design ; 2D NMR ; simulated annealing ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: The antimicrobial activity of vancomycin and related glycopeptide antibiotics is due to stereospecific recognition of polypeptide components in bacterial cell walls. To better understand how these antibiotics recognize polypeptide determinants, we have developed dynamic models of the complexes formed by the vancomycin aglycon and two different dipeptide ligands, Ac-D-ala-D-ala and Ac-D-ala-gly. Molecular dynamics simulations of the two complexes, initially conditioned with distance constraints derived from two-dimensional nuclear magnetic resonance (NMR) studies, are conformationally stable and propagate in a manner consistent with the NMR-derived constraints after the constraints are removed. Free energy calculations accurately predict the relative binding affinity of these two complexes and help validate the simulation models for detailed structural analysis. Although the two ligands adopt similar conformations when bound to the antibiotic, there are clear differences in the configuration of intermolecular hydrogen bonds, the overall shape of the antibiotic, and other structural features of the two complexes. This analysis illustrates how complex structural and dynamic factors interrelate and contribute to differences in binding affinity. © 1997 John Wiley & Sons, Ltd.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Elucidation of the structure of constrained bicyclopeptides in solution by two-dimensional cross-relaxation spectroscopy: Amatoxin analogues (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 3-13 
    Details
    ISSN: 1075-2617
    Keywords: Structure of amatoxin analogues ; constrained bicyclopeptides ; NMR ; molecular dynamics ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The evaluation of peptide structures in solution is made feasible by the combined use of two-dimensional NMR in the laboratory (NOESY) and rotating frames (ROESY), and by the use of molecular dynamics calculations. The present paper describes how both the NMR method and molecular dynamics calculations were applied to very rigid synthetic bicyclic peptides that are analogues of natural amatoxins. The NMR theory, which allows the estimate of interatomic distances between interacting nuclei, is briefly discussed. The experimental data were compared with those of known solid-state structures. Three amatoxin analogues have been examined. Of these, one is biologically active (S-deoxo γ[R] OH-Ile3-amaninamide) and its structure in the solid state has recently been worked out. The second and third analogues (S-deoxo-Ile3 -Ala5-amaninamide and S-deoxo-D-Ile3 -amaninamide, respectively) are inactive and their solid-state structures are unknown. The data presented confirm the authors' previous hypothesis that lack of biological activity of S-deoxo-Ile3-Ala5- amaninamide is due to the masking of the tryptophan ring by the methyl group of L-Ala and not to massive conformational changes of the analogue.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/psc.44
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  • 3
    Electronic Resource
    Electronic Resource
    Two-dimensional NMR spectra of sesquiterpenes. I - NOESY study of caryophyllenes from Inula spiraeifolia (1987)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 25 (1987), S. 889-891 
    Details
    ISSN: 0749-1581
    Keywords: NOESY ; 2D ; NMR ; 14-acetoxy-13-hydroxy-5,6-caryophyllen-7-ones ; 13-acetoxy-14-hydroxy-5,6-caryophyllen-7-ones ; sesquiterpenes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The application of two-dimensional NOE NMR spectroscopy (NOESY) for the stereochemical assignment of isomeric 14-acetoxy-13-hydroxy- and 13-acetoxy-14-hydroxy-5,6-caryophyllen-7-ones, and their acetylation products, is reported.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260251012
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  • 4
    Electronic Resource
    Electronic Resource
    Two-dimensional NMR spectra of sesquiterpenes. IIFor Part I, see Ref. 1. - Noesy study of some sesquiterpene lactones with pseudoguaianolide, 3,4-seco-pseudoguaianolide and guaianolide skeletons (1988)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 26 (1988), S. 725-728 
    Details
    ISSN: 0749-1581
    Keywords: Phase-sensitive NOESY ; Sesquiterpene lactor es ; 4-Oxo-3,4-seco-ambrosan-6,12-olide-3-oic acid methyl ester ; 4-Oxo-pseudoguai-11(13)-en-8,12-olide ; 8-Angeloyloxy-10-acetoxyguai-3-en-6,12-olide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The application of phase-sensitive 2D 1H NOE NMR spectroscopy (PS NOESY) in the stereochemical assignment of sesquiterpene lactones such as 4-oxo-3,4-seco-ambrosan-6,12-olide-3-oic acid methyl ester, 4-oxo-6-hydroxypseudoguai-11(13)-en-8,12-olide and 8-angeloyloxy-10-acetoxyguai-3-en-6-,12-olide is reported.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260260902
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    Paper (German National Licenses)
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