Relation between glycosidic linkage, structure and dynamics of α‐ and β‐glucans in water

Abstract

In a molecular dynamics simulation study of several oligosaccharides comprising of the very basic building block of carbohydrate, the αor β-D glucopyranose units, linked by any one of the 1-3/1-4 or 1-6 glycosidic linkages, we compare and contrast their structural and dynamical properties. Results indicate that the litheness of the oligosaccharide chain is noticeably controlled by the composition, anomeric nature and glycosidic linkage type of the units. In mixed β 1-4/1-3 D-glucopyranosides, as those found in oats and barley, the ratio of the β 1-4 and β 1-3 linked residues is crucial in determining the structural and dynamical attributes. Principal component analysis (PCA) using the internal coordinates of torsion angles subtended by glycosidic oxygen atoms and subsequent K-means clustering of the dynamical space spanned by PC1 to PC2 point to the dynamical and structural disparity in the various types of oligosaccharides studied. The properties simulated in this work are meant to provide a systematic yet comparative understanding of the importance of linkage and anomericity on the oligosaccharide chain properties and are in line with some experimental structural attributes.

Chiral Materials: Progress, Applications, and Prospects

“…[ 74 ] A CD molecule usually contains 6 to 12 d ‐glucopyranose units, and each glucose unit is connected end‐to‐end by α ‐1,4‐glycosidic bonds and presents a chair conformation. [ 75 ] α ‐CD, β ‐CD, and γ ‐CD contain 6, 7, and 8 D‐(+)‐glucopyranose units, respectively. [ 76 ] Since the α ‐1,4‐glycosidic bond between each glucose unit cannot rotate freely, the CD molecule exhibits a hollow 3D structure.…”

Role and importance of solvents for the fractionation of lignocellulosic biomass

“…Importantly, moving from simple saccharides to polysaccharides, similar results are observed for cellulose regarding the effect of temperature and solvent, but instead of changing fundamental configurations, torsion angles (ω) of the side-chains and ring-flipping between several boat-like conformers are suggested, on the basis of molecular dynamics, upon hydration and temperature incrementation (Tongye et al, 2009). It is de facto the strong preference for polysaccharide monomers to take on low energy conformers such as the 4 C 1 chair which locks them in a 'low-mobility state' (Peesapati et al, 2021).…”

Variability of Bacterial Homopolysaccharide Production and Properties during Food Processing

“…Viscosity of β-glucans is directly related to their molecular weight, molecular structure, solubility in water and food matrix [ 45 ]. The impact of the linkage type on the litheness of the polysaccharidic chain is recognized: β(1→4) bonds result in stiffer chains compared to α(1→4) or β(1→3) bonds [ 46 ].…”