ISSN:
0948-5023
Keywords:
Keywords: Oligosaccharides Dihedral angles
;
Molecular Dynamics
;
Agarose
;
Abbreviations: MM: molecular mechanics; MD: molecular dynamics; AG: linkage between anhydrogalactose and galactose sugar rings; GA: linkage between galactose and anhydrogalactose rings.
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A study on the molecular dynamics of agarose-type oligosaccharide chains in water is presented. In the field of molecular modelling one is able to use either explicit water molecules or a representative bulk dielectric constant: the two methods are compared here. The starting conformation was taken from X-ray fibre diffraction data for agarose double helices, which are neutral molecules. The resulting trajectories were analysed for the behaviour of dihedral linkages, and these were compared to systematic searches performed on isolated agarobiose and neo-agarobiose units. The results showed that when explicit water molecules are used the oligosaccharide chains are “stiffer” and have a reduced mobility.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s008940050041
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