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通过静电相互作用对金纳米颗粒在DNA片段上组装的计算机模拟。

Computer simulation of the assembly of gold nanoparticles on DNA fragments via electrostatic interaction.

作者信息

Komarov Pavel V, Zherenkova Lubov V, Khalatur Pavel G

机构信息

Department of Theoretical Physics, Tver State University, Tver 170002, Russia.

出版信息

J Chem Phys. 2008 Mar 28;128(12):124909. doi: 10.1063/1.2842070.

Abstract

Using Monte Carlo simulation, we study the metallization of DNA fragments via the templating of gold nanoparticles. To represent the interaction between metal entities, a nanoparticle-nanoparticle interaction potential was derived on the basis of the many-body Gupta potential. The aggregation of the nanoparticles on the template surface is due to the additive effect of electrostatic attraction between the positive charges on the Au particles and the negative charges of the phosphate groups of DNA molecule and the short-range attraction between the metallic nanoparticles. As a result, the assembly of a continuous nanowire can be templated. Depending on the nanoparticle size and charge, the metallic covering can be both continuous and discontinuous. The question of how size and charge of Au nanoparticles influence the structure of metallic coat is discussed in detail. Both monodisperse and polydisperse nanoparticles are considered. Dispersion in the nanoparticle size was found to have little effect on the calculated characteristics of the aggregate.

摘要

利用蒙特卡罗模拟,我们研究了通过金纳米颗粒模板化实现DNA片段的金属化。为了表示金属实体之间的相互作用,基于多体古普塔势推导了纳米颗粒 - 纳米颗粒相互作用势。纳米颗粒在模板表面的聚集是由于金颗粒上的正电荷与DNA分子磷酸基团的负电荷之间的静电吸引以及金属纳米颗粒之间的短程吸引的累加效应。结果,可以模板化出连续纳米线的组装。根据纳米颗粒的大小和电荷,金属覆盖层可以是连续的也可以是不连续的。详细讨论了金纳米颗粒的大小和电荷如何影响金属涂层结构的问题。同时考虑了单分散和多分散纳米颗粒。发现纳米颗粒大小的分散对聚集体的计算特性影响很小。

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