Molecular simulation of the shape deformation of a polymersome,Soft Matter

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Molecular simulation of the shape deformation of a polymersome
Soft Matter ( IF 2.9 ) Pub Date : 2020/03/04 , DOI: 10.1039/c9sm02165e
Kaushik Chakraborty _{1,

2,

3,

4,

5} , Wataru Shinoda _{6,

7,

8,

9} , Sharon M. Loverde _{1,

2,

3,

4,

5}

Affiliation

Vesicles composed of diblock copolymers, or polymersomes, have proven to possess numerous applications ranging from drug delivery to catalytically driven nano-motors. The shape of a polymersome can be responsive to external stimuli, such as light or solvent. Molecular dynamics simulations reveal that the shape change upon the contraction of the inner volume of a polymersome vesicle occurs in two separate regimes—a stretching regime and a bending regime. The barrier is shown to be dependent on the solvent environment. These results suggest that tailoring the bending modulus of polymer membranes can be used as a design methodology to engineer new stimuli-responsive vesicles.

中文翻译：

聚合物囊泡形状变形的分子模拟

由二嵌段共聚物或聚合物小体组成的囊泡已被证明具有从药物递送到催化驱动的纳米马达的众多应用。聚合物囊泡的形状可以响应外部刺激，例如光或溶剂。分子动力学模拟表明，聚合体囊泡内部体积收缩时的形状变化发生在两个不同的状态下-拉伸状态和弯曲状态。隔离层显示取决于溶剂环境。这些结果表明，调整聚合物膜的弯曲模量可以用作设计方法来工程化新的刺激响应性囊泡。

更新日期：2020-04-01

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