Towards Understanding the Impact of Water on the Glycosidic Linkage Flexibility of Methyl-[dot]-Mannose
The stability of the glycosidic linkage of methyl-?-mannose was studied in the gas phase and in aqueous solution by ab initio calculations, and by molecular dynamics (MD) and Car-Parrinello molecular dynamics simulations (CPMD). MD simulations were performed with various water potential functions to study the impact of the chosen water potential on the predicted stability of the glycosidic linkage of the carbohydrate in solution. This study shows that the trans (t) orientation of the glycosidic linkage of methyl-?-mannose is stabilized over its gauche clockwise (g+) orientation in solution. CPMD simulations clearly indicate this stability is due to intermolecular hydrogen-bonding with surrounding water molecules, whereas no such information could be demonstrated by MD simulations. This study demonstrates the importance of ab initio molecular dynamics simulations in studying the structural properties of carbohydrate-water interactions.
Journal of Physical Chemistry B
carbohydrate, CPMD, DFT, hydration, MD
Towards Understanding the Impact of Water on the Glycosidic Linkage Flexibility of Methyl-[dot]-Mannose, Journal of Physical Chemistry B
(Accessed May 30, 2023)