【作者】 李亮； 孙淮；

【Author】 Liang LI;Huai SUN;School of chemistry and chemical engineering,Shanghai Jiao Tong University;

【机构】 上海交通大学；

【摘要】 由多糖分子组成的结兰胶被作为增稠剂、乳化剂大量应用于食品、日化用品和医药等领域。溶液的PH值和离子强度对多糖高分子链的构象有着较大的影响,主要体现在分子链的团簇、形态以及整体的流变性质等等。本工作利用分子动力学的模拟方法对结兰胶分子链的构象进行预测。在有效的全原子模型力场上,我们开发了结兰胶多糖分子与水、常见的阳离子和阴离子之间相互作用的粗粒化模型。所得的粗粒化模型被用来研究结兰胶高分子溶液在不同PH值以及离子强度下所形成的分子构象以及形成机制,并与原子力显微镜的实验数据进行对比以验证粗粒化模型。更多还原

【Abstract】 Gellan gum, a polysaccharide molecule, is widely used in the food, cosmetic and pharmaceutical products as a thickener and emulsifying agent. In solution, the polymer chain conformation is influenced by the p H and ion strength, affecting the aggregation and morphology, and impact on the rheological properties. This work focuses on predicting chain conformations of gellan gum by molecular dynamics(MD) simulations. Based on validated all-atom force field, we developed a coarse grained force field(CGFF) for polysaccharides interacting with water, common cations and anions. The CGFF-MD simulations carried out for gellan gum polymers in aqueous solutions with different p H values and ion strengths are compared with the experimental AFM measurements.更多还原