Ordered self-assembly of DNA-modified nanoparticles in salt solutions

被引:3
作者
Yu, Qiuyan [1 ,2 ]
Chen, Jiwei [2 ]
Shi, Dongjian [2 ]
Chen, Mingqing [2 ]
机构
[1] Wuxi Vocat Inst Commerce, Dept Math, Wuxi 214153, Peoples R China
[2] Jiangnan Univ, Sch Chem & Mat Engn, Key Lab Synthet & Biol Colloids, Minist Educ, Wuxi 214122, Jiangsu, Peoples R China
基金
美国国家科学基金会; 中国博士后科学基金; 中国国家自然科学基金;
关键词
DNA; Nanoparticle; Self-assembly; Molecular dynamics; Simulation; Ion; ONE-STEP SYNTHESIS; QUANTUM DOTS; PLASMONIC NANOSTRUCTURES; CRYSTALLIZATION; BOND; SUPERLATTICES; ORGANIZATION; RANGE; MODEL;
D O I
10.1016/j.colsurfa.2023.131669
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
DNA-modified nanoparticles (DNA-NPs) have been widely applied in medical diagnosis and biosensors. Molecular dynamics (MD) simulation, a common method to track the dynamic changes of ions, nanoparticles and DNA, is able to predict the assembly behavior of DNA-NP, thus providing a fast and efficient method for precise regulation of experiments. At present, the simulation research of the DNA-NP self-assembly mainly focuses on DNA bonding, while the effects of electrostatic interactions between DNA and DNA, ions and ions, ions and DNA on the self-assembly structure and mechanism have not been systematically studied. We have constructed a coarse-grained model of DNA-NP self-assembly in salt solutions to appropriately simulate the experimental conditions. It can well match the directionality and saturation of DNA base pairing, as well as the electrostatic repulsive interactions between DNA, and ion-related effects. How the distribution of ions, electrostatic shielding and DNA hybridization regulate the assembled structure and kinetic properties of DNA-NP in monovalent or divalent salt solutions with different ionic concentrations are deeply investigated. Our simulated results reveal the thermodynamic stability and reversibility of the ordered self-assembly of DNA-NPs, in accordance with experimental results. They also provide a reasonable explanation for the susceptibility of nanoparticles to aggregation at high salt concentration for multivalent salt environments. Our research gives a preliminary attempt for the simulation of DNA-NP self-assembly in salt solution, provides theoretical guidance for designing DNA nanomaterials with controllable structures and properties, and promotes its research progress in the fields of medical diagnosis and biosensors.
引用
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页数:9
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