Institute of Agrophysics, Polish Academy of Sciences, Doświadczalna 4, 20-270 Lublin, Poland.
Institute of Agrophysics, Polish Academy of Sciences, Doświadczalna 4, 20-270 Lublin, Poland.
Carbohydr Polym. 2021 Mar 15;256:117566. doi: 10.1016/j.carbpol.2020.117566. Epub 2020 Dec 26.
This study presents a novel model of homogalacturonan (HG) based on the dissipative particle dynamics (DPD). The model was applied to investigate the mechanism of self-aggregation of low-methoxylated homogalacturonan in aqueous solutions in the absence of cations. The coarse-grained model provided new insights into the structural features of HG aggregates and networks in aqueous solutions. Depending on the properties and concentration of polysaccharides, two major patterns of self-assembly were observed for HG - ellipsoidal aggregates and a continuous three-dimensional network. Simulations showed that a decrease in the degree of dissociation of HG results in a higher rate of self-aggregation, as well as facilitating the formation of larger assemblies or thicker nanofilaments depending on the type of final self-assembly. Simulations of polysaccharides of different chain lengths suggested the existence of a structural threshold for the formation of a spatial network for HG consisting of less than 35 GalA units.
本研究提出了一种基于耗散粒子动力学（DPD）的新型均质果胶聚糖（HG）模型。该模型被应用于研究在无阳离子存在的情况下低甲氧基均质果胶聚糖在水溶液中的自聚集机制。粗粒化模型为 HG 聚集物和网络在水溶液中的结构特征提供了新的见解。根据多糖的性质和浓度，观察到 HG 的两种主要自组装模式——椭球聚集物和连续的三维网络。模拟表明，HG 解离程度的降低会导致更高的自聚集速率，并根据最终自组装的类型促进更大的组装体或更厚的纳米纤维的形成。不同链长多糖的模拟表明，由少于 35 个半乳糖醛酸单元组成的 HG 空间网络的形成存在结构阈值。
