School of Physics, Madurai Kamaraj University, Madurai, Tamil Nadu 625 021, India.
J Mol Model. 2011 Nov;17(11):2773-80. doi: 10.1007/s00894-010-0946-7. Epub 2011 Jan 29.
Bio-nano hybrids introduce magnificent applications of nanomaterials to various fields. The choice of carbon nanotube as well as sequence selection of the nucleic acid bases play a crucial role in shaping DNA-carbon nanotube hybrids. To come up with a clear vision for the choice of carbon nanotube and nucleic acid bases to create bio-nano hybrids, we studied the adsorption mechanism of the nucleic acid bases guanine and thymine on four different types of nanotubes based on density functional theory. Nucleic acid bases exhibit differential binding strengths according to their structural geometry, inter-molecular distances, the carbon nanotube diameter, and charge transfer. The π-π interaction mechanism between the adsorbent and adsorbate is discussed in terms of charge density profile and electronic band structure analysis.
生物-纳米杂化材料将纳米材料的卓越应用引入到各个领域。碳纳米管的选择以及核酸碱基的序列选择在塑造 DNA-碳纳米管杂化材料方面起着至关重要的作用。为了对碳纳米管和核酸碱基的选择有一个清晰的认识，从而构建生物-纳米杂化材料，我们基于密度泛函理论研究了碱基鸟嘌呤和胸腺嘧啶在四种不同类型的纳米管上的吸附机制。核酸碱基根据其结构几何形状、分子间距离、碳纳米管直径和电荷转移表现出不同的结合强度。通过电荷密度分布和能带结构分析讨论了吸附剂和吸附质之间的π-π相互作用机制。
