Polyethylenimine-DNA Ratio Strongly Affects Their Nanoparticle Formation: A Large-Scale Coarse-Grained Molecular Dynamics Study.,The Journal of Physical Chemistry B

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Polyethylenimine-DNA Ratio Strongly Affects Their Nanoparticle Formation: A Large-Scale Coarse-Grained Molecular Dynamics Study.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2019-10-30 , DOI: 10.1021/acs.jpcb.9b07031
Subhamoy Mahajan ₁ , Tian Tang ₁

Affiliation

Polyethylenimine (PEI)-DNA nanoparticles (NPs) have shown a lot of potential in gene delivery. The N/P ratio, the ratio between the total number of amines in PEIs and total number of phosphates in DNAs, is an essential factor determining the efficacy of delivery. In this work, the aggregation of PEIs and DNAs under different N/P ratios is studied using large-scale coarse-grained simulations under the Martini framework. At very low N/P ratio, the aggregation of DNAs is limited, and as the N/P ratio increases, the NPs change from a loose linear structure to a compact branched structure. Such a transition in the mode of aggregation is caused by the different alignments of PEIs with DNA backbones prior to aggregation, which dictates their ability to serve as polycation bridges. Except for very large NPs at high N/P ratios, the charge of a NP is proportional to the number of DNAs in it. Their ratio allows for the definition of an intrinsic property called specific repulsion, which controls the characteristics of the steady-state size distribution of NPs: unimodal for strong specific repulsion, bimodal for moderate specific repulsion, and more or less uniform for weak specific repulsion. Understanding the mechanism behind DNA-PEI NP formation helped us propose a two-step process to generate NPs that are more compact and closer to being spherical.

中文翻译：

聚乙烯亚胺-DNA比率强烈影响其纳米颗粒的形成：大规模粗粒化分子动力学研究。

聚乙烯亚胺（PEI）-DNA纳米颗粒（NPs）在基因传递中显示出很大的潜力。N / P比（PEI中的胺总数与DNA中的磷酸盐总数之间的比率）是决定输送效果的重要因素。在这项工作中，使用马丁尼框架下的大规模粗粒度模拟研究了不同N / P比下的PEI和DNA的聚集。在非常低的N / P比下，DNA的聚集受到限制，并且随着N / P比的增加，NP从松散的线性结构变为紧密的分支结构。聚集方式的这种转变是由PEI在聚集之前与DNA主链的不同比对引起的，这决定了它们充当聚阳离子桥的能力。除了高N / P比的超大NP，NP的电荷与其中的DNA数量成正比。它们的比率允许定义称为固有斥力的内在特性，该特性控制NP的稳态尺寸分布的特性：单峰用于强比斥力，双峰用于中等比斥力，而或多或少地对于弱比斥力是均匀的。了解DNA-PEI NP形成的机理有助于我们提出两步过程来生成更紧凑且更接近球形的NP。或多或少地为弱的排斥力所统一。了解DNA-PEI NP形成的机理有助于我们提出了一个两步过程来生成更紧凑且更接近球形的NP。或多或少地为弱的排斥力所统一。了解DNA-PEI NP形成的机理有助于我们提出两步过程来生成更紧凑且更接近球形的NP。

更新日期：2019-11-01

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