Hydration at glycosidic linkages of malto-and cello-oligosaccharides in aqueous solution from molecular dynamics simulation: Effect of conformational flexibility
M Umemura, Y Yuguchi, T Hirotsu - Journal of Molecular Structure …, 2005 - Elsevier
We have carried out molecular dynamics simulation of malto-and cello-oligosaccharides
from monomer to hexamer in two thousand TIP3P water molecules. Malto-and cello-
oligosaccharides are both composed of d-glucopyranoses, but have different conformational
flexibility at their glycosidic linkages; the latter is more rigid than the former. The purpose of
this paper is to investigate effect of the conformational flexibility at glycosidic linkages on
hydration states in aqueous solution. We investigate the hydration state of water around the …
from monomer to hexamer in two thousand TIP3P water molecules. Malto-and cello-
oligosaccharides are both composed of d-glucopyranoses, but have different conformational
flexibility at their glycosidic linkages; the latter is more rigid than the former. The purpose of
this paper is to investigate effect of the conformational flexibility at glycosidic linkages on
hydration states in aqueous solution. We investigate the hydration state of water around the …
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