A. N. Nesmeyanov Institute of Organoelement Compounds RAS, Vavilova Str. 28, 119991, Moscow, Russia.
J Chem Phys. 2012 Aug 28;137(8):084901. doi: 10.1063/1.4745480.
Concentrated solutions of amphiphilic macromolecules with local helical structure were studied by means of molecular dynamic simulations. It is shown that in poor solvent the macromolecules are assembled into wire-like aggregates having complex core-shell structure. The core consists of a hydrophobic backbone of the chains which intertwine around each other. It is protected by the shell of hydrophilic side groups. In racemic mixture of right-hand and left-hand helix macromolecules the wire-like complex is a chain of braid bundles of macromolecules with the same chirality stacking at their ends. The average number of macromolecules in the wire cross-section is close to that of separate bundles observed in dilute solutions of such macromolecules. The effects described here could serve as a simple model of self-organization in solutions of macromolecules with local helical structure.
通过分子动力学模拟研究了具有局部螺旋结构的两亲性大分子的浓缩溶液。结果表明，在不良溶剂中，大分子组装成具有复杂核壳结构的线状聚集体。核心由相互缠绕的疏水链骨架组成。它由亲水侧基的壳保护。在右手和左手螺旋大分子的外消旋混合物中，线状复合物是具有相同手性的大分子辫束链，其末端堆积。线状截面中大分子的平均数量接近在这种大分子的稀溶液中观察到的单独束的数量。这里描述的效应可以作为具有局部螺旋结构的大分子溶液中自组织的简单模型。
