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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