College of Life Information Science and Instrument Engineering, Hangzhou Dianzi University, Hangzhou, People's Republic of China.
Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, SE-10691 Stockholm, Sweden.
Sci Rep. 2016 Dec 22;6:39747. doi: 10.1038/srep39747.
Due to the unique electrical and mechanical properties of boron nitride nanotubes (BNNT), BNNT has been a promising material for many potential applications, especially in biomedical field. Understanding the dispersion of BNNT in aqueous solution by biomolecules is essential for its use in biomedical applications. In this study, BNNT wrapped by polynucleotides in aqueous solution was investigated by molecular dynamics (MD) simulations. Our results demonstrated that the BNNT wrapped by polynucleotides could greatly hinder the aggregation of BNNTs and improve the dispersion of BNNTs in aqueous solution. Dispersion of BNNTs with the assistance of polynucleotides is greatly affected by the wrapping manner of polynucleotides on BNNT, which mainly depends on two factors: the type of polynucleotides and the radius of BNNT. The interaction between polynucleotides and BNNT(9, 9) is larger than that between polynucleotides and BNNT(5, 5), which leads to the fact that dispersion of BNNT(9, 9) is better than that of BNNT(5, 5) with the assistance of polynucleotides in aqueous solution. Our study revealed the molecular-level dispersion mechanism of BNNT with the assistance of polynucleotides in aqueous solution. It shades a light on the understanding of dispersion of single wall nanotubes by biomolecules.
由于氮化硼纳米管（BNNT）具有独特的电学和力学性能，BNNT 已经成为许多潜在应用的有前途的材料，特别是在生物医学领域。了解生物分子在水溶液中对 BNNT 的分散对于其在生物医学应用中的使用至关重要。在这项研究中，通过分子动力学（MD）模拟研究了水溶液中被多核苷酸包裹的 BNNT。我们的结果表明，被多核苷酸包裹的 BNNT 可以极大地阻碍 BNNT 的聚集并提高 BNNT 在水溶液中的分散性。多核苷酸对 BNNT 的分散的辅助作用受多核苷酸在 BNNT 上的包裹方式的极大影响，这主要取决于两个因素：多核苷酸的类型和 BNNT 的半径。多核苷酸与 BNNT（9,9）之间的相互作用大于多核苷酸与 BNNT（5,5）之间的相互作用，这导致在水溶液中多核苷酸的辅助下，BNNT（9,9）的分散性优于 BNNT（5,5）的分散性。我们的研究揭示了水溶液中多核苷酸辅助 BNNT 分子水平分散的机制。它为理解生物分子对单壁纳米管的分散提供了线索。
