Meng Sheng, Wang Wei L, Maragakis Paul, Kaxiras Efthimios
Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA.
Nano Lett. 2007 Aug;7(8):2312-6. doi: 10.1021/nl070953w. Epub 2007 Jul 3.
We develop an approach for determining the orientation of DNA bases attached to carbon nanotubes (CNTs), by combining ab initio time-dependent density functional theory and optical spectroscopy measurements. The structures we find are in good agreement with the geometry of nucleosides on a (10,0) CNT obtained from molecular simulations using empirical force fields. The results shed light into the complex interactions of the DNA-CNT system, a candidate for ultrafast DNA sequencing through electronic probes.
我们结合从头算含时密度泛函理论和光谱测量，开发了一种确定附着在碳纳米管（CNT）上的DNA碱基方向的方法。我们发现的结构与使用经验力场从分子模拟中获得的（10,0）碳纳米管上核苷的几何结构高度吻合。这些结果为DNA - CNT系统的复杂相互作用提供了见解，该系统是通过电子探针进行超快DNA测序的候选者。
