We study the preferred conformation of the glycosidic linkage of methyl--mannopyranoside in the gas phase and in aqueous solution. Results obtained utilizing Car Parrinello molecular dynamics (CPMD) simulations are compared to those obtained from classical molecular dynamics (MD) simulations. We describe classical simulations performed with various water potential functions to study the impact of the chosen water potential on the predicted conformational preference of the glycosidic linkage of the carbohydrate in aqueous solution. In agreement with our recent studies, we find that results obtained with CPMD simulations differ from those obtained from classical simulations. In particular, we show that classical simulations are insensitive to intermolecular hydrogen bonding interactions that CPMD simulations identify as critically affecting the preferred conformation of the glycosidic linkage. This study emphasizes the importance of ab initio molecular dynamics simulations for studying the structural properties of carbohydrates in aqueous solution.
Citation: Journal of Chemical Physics
Pub Type: Journals
DFT, CPMD, MD, hydration, hydrogen bonds, carbohydrate.