Computational Investigation on the Superstructures of Micelles from Amphiphilic DNA Block Copolymers

Xiao-xia Li; Meng-xin Gu; Liang-shun Zhang; Jia-ping Lin

doi:10.11777/j.issn1000-3304.2020.20078

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Computational Investigation on the Superstructures of Micelles from Amphiphilic DNA Block Copolymers

更新时间：2021-01-26

- Computational Investigation on the Superstructures of Micelles from Amphiphilic DNA Block Copolymers
- Acta Polymerica Sinica Vol. 51, Issue 11, Pages: 1257-1266(2020)
- 作者机构：
  
  华东理工大学上海市先进聚合物材料重点实验室材料科学与工程学院　上海 200237
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2020.20078
  CLC：
- Published：30 September 2020，
  
  Published Online：9 July 2020，
  
  Received：20 March 2020，
  
  Revised：11 April 2020，
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Xiao-xia Li, Meng-xin Gu, Liang-shun Zhang, Jia-ping Lin. Computational Investigation on the Superstructures of Micelles from Amphiphilic DNA Block Copolymers. [J]. Acta Polymerica Sinica 51(11):1257-1266(2020)
DOI：

Xiao-xia Li, Meng-xin Gu, Liang-shun Zhang, Jia-ping Lin. Computational Investigation on the Superstructures of Micelles from Amphiphilic DNA Block Copolymers. [J]. Acta Polymerica Sinica 51(11):1257-1266(2020) DOI： 10.11777/j.issn1000-3304.2020.20078.

摘要

构建了双亲性DNA嵌段共聚物的粗粒化模型，采用布朗动力学模拟方法，开展了DNA嵌段共聚物多层次自组装行为的研究. 模拟结果表明，DNA嵌段共聚物首先自组装形成纳米尺度胶束，随后在DNA嵌段杂化的引导下共聚物胶束相互连接形成多种超结构，如网络状、支化状、星型和线型拓扑等. DNA嵌段序列、化学计量比和温度等因素可以显著地改变超结构的拓扑特征. 模拟结果与已有实验发现一致. 模拟结果预测，胶束共组装超结构与胶束配位数和DNA嵌段杂化率等微观量紧密相关.

Abstract

Amphiphilic DNA block copolymers

which are composed of DNA and polymeric blocks linked by covalent bonds

are regared as novel building units for creating hierarchically self-assembled superstructures at the mesoscales. However

insufficient understanding of the formation mechanisms and the regulation rules of self-assembled superstructures seriously impedes their potential utility in the field of nanomedicines. In this work

we build a coarse-grained model for amphiphilic block copolymers consisting of DNA blocks in selective solution

and propose a stepwise self-assembly strategy of DNA block copolymers on the basis of Brownian dynamics simulations. It is computationally demonstrated that the amphiphilic DNA block copolymers self-assemble into spherical micelles due to the solvophobic effect of polymeric blocks in the first-step of coarse-grained simulations. Driven by the hybridization of complementary DNA blocks

the binary mixtures of nano-sized micelles in the second-step of simulations are programmed to co-assemble into a series of hierarchical superstructures such as network-like

branched-like

star-like and linear topologies. The DNA-programmed superstructures of micelles can be regulated by finely tuning the sequence of DNA blocks

the stoichiometric ratio of binary mixtures of micelles and the reduced temperature of simulation system. The simulation results turn out to be in agreement with the available experimental findings. Furthermore

it is corroborated that the DNA-programmed superstructures of micelles have a close connection with the coordination number of micelles and the hybridization fraction of DNA blocks at the microscopic level.

关键词

DNA超结构嵌段共聚物粗粒化模型

Keywords

DNASuperstructuresBlock copolymersCoarse-grained model

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