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  • 1
    Electronic Resource
    Electronic Resource
    MMC and LD simulations of α-D-Manp-(1→2)-β-D-Glcp-OMe: comparison to long-range heteronuclear NMR coupling constants and to the crystal structure (1998)
    Springer
    Glycoconjugate journal 15 (1998), S. 183-186 
    Details
    ISSN: 1573-4986
    Keywords: disaccharide ; conformation ; flexibility ; HSEA ; CHARMm ; CHARMm, Chemistry at HARvard Molecular Mechanics ; FID, free induction decay ; HSEA, hard sphere exo anomeric ; LD, Langevin dynamics ; MMC, Metropolis Monte Carlo ; NMR, nuclear magnetic resonance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The conformational flexibility and the dynamics of α-D-Manp-(1→2)-β-D-Glcp-OMe have been investigated by Metropolis Monte Carlo (MMC) and Langevin dynamics (LD) simulations. The two simulation techniques employ different force fields, namely the HSEA force field and a CHARMm-based force field. The former shows less conformational flexibility than the latter, in which a multiple energy minima conformational space is sampled. Long-range heteronuclear nuclear magnetic resonance (NMR) coupling constants have been measured by selective excitations of the carbons at the glycosidic linkage. Calculated 3JC, H values from MMC and LD simulations show excellent agreement to those from NMR experiments. The X-ray crystal structure has a conformation within a region of the conformational space populated in both force fields.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006924424004
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  • 2
    Electronic Resource
    Electronic Resource
    MMC and LD simulations of α-D-Glcp-(1→2)-α-D-Glcp-(1→3)-α-D-Glcp-OMe. A model for the terminal trisaccharide in glycoprotein precursors (1998)
    Springer
    Glycoconjugate journal 15 (1998), S. 415-418 
    Details
    ISSN: 1573-4986
    Keywords: conformation ; flexibility ; Metropolis-Monte Carlo ; Langevin dynamics ; hydrogen bond
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The conformational flexibility and the dynamics of α-D-Glcp-(1→2)-α-D-Glcp-(1→3)-α-D-Glcp-OMe (I) has been investigated by Metropolis-Monte Carlo with the HSEA (Hard Sphere Exo-Anomeric) force field and Langevin dynamics simulations employing two different CHARMm (Chemistry at HARvard Molecular Mechanics) force fields, CHEAT95 and PARM22. The conformational space spanned by the molecule is similar for the two former force fields but differ significantly for the latter. Hydrogen bonding between O2″ and O4 of the title compound is analysed in comparison to NMR and preliminary results from X-ray powder diffraction studies. © 1998 Rapid Science Ltd
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006934120795
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