Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous
solutions of four simple sugars, α-d-glucose, β-d-glucose, α-d-mannose, and α-d-galactose …

Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous
solutions of four simple sugars,{\alpha}-D-glucose,\b {eta}-D-glucose,{\alpha}-D-mannose …

The conformational preference of the glycosidic linkage of methyl-β-mannose was studied in
the gas phase and in aqueous solution by ab initio calculations, and by molecular dynamics …

Carbohydrate complexes are crucial in many various biological and medicinal processes.
The impacts of N-acetyl on the glycosidic linkage flexibility of methyl β-D-glucopyranose …

Structures and energetic of hydrogen bond (H-bond) networks of water at the charged
functional groups of two forms of alanine zwitterions were studied using various theoretical …

The hydration of a simple sugar is an essential model for understanding interactions
between hydrophilic groups and interfacial water molecules. Here I perform first-principles …

Water–monosaccharide coupled interactions are essential for the function, stability, and
dynamics of all glycans. Using molecular dynamics simulations, we investigated the effects …

The interaction between sugars and water molecules plays a crucial role in exploring the
complex metabolic reactions of living systems. The fully random conformational search is …

This paper examines the hydration structure on the surface of β-ribofuranose in aqueous
solution, using the ab initio molecular dynamics method. In particular, we focus on circular …

D-Glucose, D-Fructose and D-Allulose are isomeric monosaccharides, specifically D-
allulose and D-fructose are carbon-3 epimers of each other. Although they are very similar in …