Coarse-grained molecular dynamics simulations of DNA condensation by block copolymer and formation of core-corona structures.
Coarse-grained molecular dynamics simulations of DNA condensation by block copolymer and formation of core-corona structures.
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DOI：
10.1021/jp908327q
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发表时间：
2010-05-20
期刊：
影响因子：
--
通讯作者：
Wang Y
中科院分区：
文献类型：
--
作者：
Ziebarth J;Wang Y
采用粗粒化分子动力学模拟方法研究了聚阴离子单链与由阳离子嵌段和中性嵌段组成的嵌段共聚物的缩合反应。模拟是一种努力，以模拟复合物形成的DNA和阳离子共聚物，如聚乙烯亚胺-g-聚乙二醇已被用于基因传递。模拟结果表明，在共聚物的阳离子嵌段长度的增加导致更大的聚阴离子的缩合。研究了复合物形成核-冠结构的能力，其中共聚物的中性嵌段在由带电珠粒形成的致密核周围形成冠。核冠结构被证明是依赖于两个缩合的聚阴离子链和共聚物的中性嵌段的长度。增加共聚物的阳离子嵌段和中性嵌段的长度都导致核-冠结构的改善。的复杂的核心的内部结构示出的是一个功能的共聚物的架构。由线性二嵌段共聚物形成的复合物具有均匀的核，其具有类似排列的阳离子和阴离子珠粒;然而，由星形共聚物形成的复合物具有层状核结构，其中在核的中心发现阴离子珠粒。
Coarse grained molecular dynamics simulations are used to study the condensation of single polyanion chains with block copolymers composed of cationic and neutral blocks. The simulations are an effort to model complexes formed with DNA and cationic copolymers such as polyethylenimine-g-polyethylene glycol which have been used in gene delivery. The simulations reveal that increases in the cationic block length of the copolymer result in greater condensation of the polyanion. The ability of the complexes to form core-corona structures, with the neutral blocks of the copolymers forming a corona around a dense core formed from the charged beads is investigated. The core-corona structure is shown to be dependent on both condensation of the polyanion chain and the length of the neutral block of the copolymer. Increasing the length of the cationic and neutral blocks of the copolymer both result in improvement in the core-corona structure. The internal structure of the complex core is shown to be a function of the architecture of the copolymer. Complexes formed from linear diblock copolymers have homogeneous cores with similarly arranged cationic and anionic beads; however, complexes formed with star-shaped copolymers have a layered core structure, with anionic beads found in the center of the cores.
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