In this work we use the Enforced Geometry Optimization (EGO) approach to simulate force-induced structural changes in the monomer, and di- up to pentameric oligomers of neutral and non-sulfated carrageenan based oligosaccharides. Our results indicate that the monosaccharide unit sequence in the oligomeric structure determines: (i) the type(s) of the enforced conformational transition(s), and (ii) the mechanical resistance to external forces. It is a direct consequence of the different glycosidic bonding types in the examined carregeenan based oligosaccharides.

中文翻译：

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力诱导的非硫酸角叉菜胶基寡糖的结构变化–理论研究†

在这项工作中，我们使用强制几何优化（EGO）方法模拟单体中受力诱导的结构变化，以及中性和非硫酸化角叉菜胶基寡糖的二聚体低聚物。我们的结果表明，寡聚结构中的单糖单元序列决定：（i）强制构象转变的类型，和（ii）对外力的机械抵抗力。这是所检查的基于carregeenan的寡糖中不同糖苷键类型的直接结果。