Coarse‐Grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes,Macromolecular Theory and Simulations

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Coarse‐Grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2020-05-11 , DOI: 10.1002/mats.202000015
Caleb E Gallops ₁ , Jesse D Ziebarth ₁ , Yongmei Wang ₁

Affiliation

Polyelectrolyte complexes formed from nucleic acids and synthetic polycations are studied because of their potential in gene delivery. Coarse‐grained molecular dynamics simulations are performed to examine the impact of chain length and polyanion stiffness on polyplex formation and aggregation. Polyplexes containing single polyanion chain fall into three structural regimes depending on polyanion stiffness: flexible polyanions form collapsed complexes, semiflexible polyanions form various morphologies including toroids and hairpins, and stiff polyanions form rod‐like structures. Polyplex size generally decreases as polycation length increases. Polyelectrolyte complexes aggregate in some simulations containing multiple polyanions and an excess of short polycations. Aggregation is observed to only occur for semiflexible and stiff polyanions and is promoted by shorter polycation lengths. Simulations of short, stiff polyanions condensed by long polycations are used as a model for siRNA gene delivery complexes. These simulations show multiple polyanions are spaced out along the polycation with polyanion–polyanion interactions, usually limited to overlapping chain ends. These structures differ from aggregates of longer polyanions in which the polyanions are packed together in parallel, forming bundles.

中文翻译：

链长和刚度对聚电解质复合物形成和聚集影响的粗粒度模拟

由核酸和合成聚阳离子形成的聚电解质复合物因其在基因递送方面的潜力而受到研究。进行粗粒度分子动力学模拟以检查链长度和聚阴离子刚度对复合物形成和聚集的影响。含有单聚阴离子链的复合物根据聚阴离子的刚度分为三种结构：柔性聚阴离子形成塌陷复合物，半柔性聚阴离子形成各种形态，包括环形和发夹结构，刚性聚阴离子形成棒状结构。聚合复合物尺寸通常随着聚阳离子长度的增加而减小。在一些包含多个聚阴离子和过量短聚阳离子的模拟中，聚电解质复合物聚集。据观察，聚集仅发生在半柔性和刚性聚阴离子上，并且较短的聚阳离子长度会促进聚集。由长聚阳离子缩合的短而硬的聚阴离子的模拟被用作 siRNA 基因递送复合物的模型。这些模拟显示多个聚阴离子沿着聚阳离子间隔开，具有聚阴离子-聚阴离子相互作用，通常仅限于重叠的链端。这些结构不同于较长聚阴离子的聚集体，其中聚阴离子平行堆积在一起，形成束。

更新日期：2020-05-11

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