In a molecular dynamics simulation study of several oligosaccharides comprising of the very basic building block of carbohydrate, the α- or 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.

中文翻译：

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水中α-和β-葡聚糖的糖苷键、结构和动力学之间的关系

在对几种低聚糖的分子动力学模拟研究中，这些低聚糖由碳水化合物的基本结构单元α-或β- d吡喃葡萄糖单元组成，通过 1-3/1-4 或 1-6 糖苷键中的任何一个连接，我们比较和对比它们的结构和动力学特性。结果表明，寡糖链的柔软度明显受单元的组成、异头物性质和糖苷键类型的控制。在混合β 1-4/1-3 d -吡喃葡萄糖苷中，如燕麦和大麦中发现的那些，β 1-4 和β1-3 个连接的残基对于确定结构和动力学属性至关重要。主成分分析 (PCA) 使用由糖苷氧原子对着的扭转角的内部坐标以及随后由 PC1 到 PC2 跨越的动力学空间的 K 均值聚类，表明所研究的各种类型的寡糖在动力学和结构上存在差异。在这项工作中模拟的特性旨在提供对连接和异头性对寡糖链特性的重要性的系统而比较的理解，并且与一些实验结构属性一致。