کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591004 1507005 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydration at glycosidic linkages of malto- and cello-oligosaccharides in aqueous solution from molecular dynamics simulation: Effect of conformational flexibility
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hydration at glycosidic linkages of malto- and cello-oligosaccharides in aqueous solution from molecular dynamics simulation: Effect of conformational flexibility
چکیده انگلیسی
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 saccharides. The number of hydrating water molecules was approximately the same between malto- and cello-oligosaccharides. However, water molecules hydrogen-bonded with more than two sugar oxygen atoms were 1.3∼1.5 times greater in cello- than malto-oligosaccharides. In addition, the double hydrogen-bonded water is more abundant around glycosidic linkages in cello- than malto-oligosaccharides. The rigid glycosidic linkage of cello-oligosaccharide leads to more abundant water molecules bridging sugar oxygens at glycosidic linkages than malto-oligosaccharides.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 730, Issues 1–3, 7 October 2005, Pages 1-8
نویسندگان
, , ,