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  • 1990-1994  (2)
  • Polymer and Materials Science
  • Engineering General
  • 1
    Digitale Medien
    Digitale Medien
    New York : Wiley-Blackwell
    Biopolymers 32 (1992), S. 1623-1629 
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The potentials of mean force (pmfs) for rotation around the X1 aromatic side-chain dihedrals of the zwitterionic bis-penicillamine enkephalin pentapeptide have been determined in both aqueous and saline solution. These side chains are known to be associated with the pharmacophore and their conformational populations are thought to be critical for activity. It is found that the association between chloride ions and the peptide in saline solution simulations has profound effects on the relative energies of the g-, g+, and t conformations, and also the barriers between them. Using the pmfs we have also calculated the respective Boltzmann-weighted 3Jαβ vicinal coupling constants. The agreement between the calculated and experimentally determined coupling constants is poor for the pmf in pure water, but substantially improved for the pmf determined in saline solution. Reasons for these differences appear to be related to the experimental conditions. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    New York, NY [u.a.] : Wiley-Blackwell
    International Journal for Numerical and Analytical Methods in Geomechanics 18 (1994), S. 327-344 
    ISSN: 0363-9061
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Architektur, Bauingenieurwesen, Vermessung , Geologie und Paläontologie
    Notizen: Results from five different computer models for structural deformation in jointed rock are compared for a problem involving stress-wave loading of a lined circular tunnel in a jointed medium. The computer models include two discrete element codes, The Direct Interacting Block Systems (DIBS) and The Universal Distinct Element Code (UDEC), and three finite element codes, The Finite Element Code for Largely Explicit Calculation (FLEX), The Explicit Calculations of Interacting Bodies Under Rapid Loading Code (EXCALIBUR), and PRONTO. The finite element codes used either slidelines or joint elements to simulate the motion on joints.All codes had some difficulties with a sequence of preliminary problems solved to ‘shake down’ the computer codes. However, most of the shortcomings of each code were readily overcome. Results showed that three codes could obtain similar answers for tunnel closure, stress around the tunnel and slip on the joints.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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