Modeling carbon nanotube-DNA hybrid materials

碳纳米管（CNT）是一种具有独特的力学、热学、光学和电学性能的新型材料。拟议的工作是出于新兴的兴趣，在纳米技术和生物医学应用中的碳纳米管和生物结构的整合。例如，最近已经发现单链DNA可以通过以螺旋方式缠绕CNT而与CNT形成杂交体，并且提供所产生的CNT束的有效分离。使用功能化的单壁碳纳米管（SWCNT）已经实现了选择性癌细胞破坏，而不会伤害正常细胞。单壁碳纳米管也被证明具有检测DNA构象转变的能力。这些技术的发展关键取决于CNT的性质和形成杂化物的生物结构以及杂化材料的性质。为了理解和预测碳纳米管的性质，我们需要建立碳纳米管和生物结构之间相互作用的模型。在这项工作中，我们专注于了解CNT和DNA之间的主要相互作用，并通过开发具有一些材料特性的模型将它们结合到一个框架中，这些材料特性可以封装大部分分子细节，并且具有允许分析许多现象的形式。这项工作中要研究的相互作用在许多其他纳米生物系统中也很常见。因此，本文的研究结果对于电子工业、纳米技术和生物医学应用中与纳米生物分子材料工程相关的一类生物分子/无机体系相互作用问题的研究具有一定的参考价值。

Carbon nanotube (CNT) is a novel material with unique mechanical, thermal, optical and electronic properties. The proposed work is motivated by the emerging interest in the integration of CNTs and biological structures in nanotechnology and biomedical applications. For example, it has be discovered recently that single-stranded DNA can form a hybrid with CNT by wrapping around it in a helical fashion, and provide efficient separation of as-produced CNT bundles. Selective cancer cell destruction has been achieved using functionalized single-walled carbon nanotubes (SWCNTs), without harming normal cells. SWCNTs have also been shown to have the ability of detecting conformational transitions of DNA. Development of these technologies depends critically on the nature of the CNT and the bio-structure forming the hybrid and the properties of the hybrid material. To understand and predict the properties requires us to develop models for the interactions between CNT and bio-structures. In this work, we focus our effort on understanding the major interactions between CNT and DNA, and combining them into one framework by developing models with a few materials properties that can encapsulate much of the molecular details, and are of a form that allows analysis of many phenomena at the meso-scale. The interactions to be studied in this work are also common in many other nano-bio systems. Therefore the results from this work will be beneficial to a class of biological molecule/inorganic system interaction problems related to the engineering of nano-biomolecular material in electronic industry, nanotechnology and biomedical applications.