Department of Chemical Engineering, Texas A&M University College Station, Texas 77843, USA.
J Mol Model. 2012 Jul;18(7):3291-300. doi: 10.1007/s00894-011-1341-8. Epub 2012 Jan 18.
We perform molecular dynamics simulations to analyze the wrapping process of a single-stranded (ss) DNA around a gapped CNT immersed in a bath of water. We observe the formation of a stable molecular junction with the ssDNA adopting a helical or circular conformation around one CNT electrode and a linear conformation around the opposite electrode. We find that DNA undergoes several conformational changes during equilibration of the self-assembled molecular junction. This process would allow a higher yield of successful CNT-DNA interconnections, which constitutes a novel structure of interest in chemical and biological sensing at the single-molecule level.
我们进行了分子动力学模拟，以分析单链 DNA 在浸泡在水中的缺口 CNT 周围的包裹过程。我们观察到形成了一个稳定的分子结，其中单链 DNA 采用螺旋或圆形构象围绕一个 CNT 电极，采用线性构象围绕相对电极。我们发现，在自组装分子结的平衡过程中，DNA 经历了几次构象变化。这个过程将允许更高的 CNT-DNA 连接成功的产量，这在单分子水平的化学和生物传感中构成了一个有趣的新结构。
