Edge C J, Singh U C, Bazzo R, Taylor G L, Dwek R A, Rademacher T W
Department of Biochemistry, University of Oxford, U.K.
Biochemistry. 1990 Feb 27;29(8):1971-4. doi: 10.1021/bi00460a001.
Molecular dynamics simulations of the Man alpha 1----2Man alpha glycosidic linkage found in the N-linked glycans of glycoproteins were performed in vacuo and in the presence of water. In the latter case significant dampening of the molecular fluctuations was found when compared to the in vacuo simulation. A 500-ps dynamics simulation in water showed only occasional short-lived deviations from the minimum-energy conformation, more consistent with carbohydrate "breathing" than flexibility. These studies add further evidence that oligosaccharides can maintain "fixed" geometries with relatively long lifetimes and are in agreement with experimental NMR-derived parameters for the same linkage in oligomannose structures.
对糖蛋白N - 连接聚糖中发现的Manα1----2Manα糖苷键进行了真空和有水存在情况下的分子动力学模拟。与真空模拟相比，在后一种情况下发现分子涨落显著衰减。在水中进行的500皮秒动力学模拟显示，仅偶尔出现与最低能量构象的短暂偏差，这与碳水化合物的“呼吸”而非柔韧性更一致。这些研究进一步证明寡糖能够以相对较长的寿命维持“固定”的几何形状，并且与寡甘露糖结构中相同糖苷键的实验核磁共振衍生参数一致。
