State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023, China.
Nanoscale. 2012 Apr 7;4(7):2301-5. doi: 10.1039/c2nr12112c. Epub 2012 Mar 6.
In the present work, we explored the diameter selectivity of dynamic self-assembly for the single-strand DNA (ssDNA) encapsulation in double-walled nanotubes (DWNTs) via molecular dynamics simulation method. Moreover, the pulling out process was carried out by steered molecular dynamics simulations. Considering π-π stacking and solvent accessibility together, base-CNT binding should be strongest on a graphene sheet and weakest on the inner CNT surface. When pulling the ssDNA out of the single-walled carbon nanotube (SWNT), the force exhibits characteristic fluctuations around a plateau about 300 pN. Each fluctuation force pulse to pull ssDNA corresponds to the exit of one base. In addition, the solvents used for the system are also of significant interest. Water does play an important role in encapsulation process but doesn't in the pulling out process.
在本工作中，我们通过分子动力学模拟方法探索了单壁碳纳米管（SWNT）中双链 DNA（dsDNA）动态自组装的直径选择性。此外，通过导向分子动力学模拟进行了抽出过程。综合考虑π-π堆积和溶剂可及性，碱基-CNT 结合应该在石墨烯片上最强，在内 CNT 表面上最弱。当将 ssDNA 从单壁碳纳米管（SWNT）中抽出时，力在约 300 pN 的平台周围表现出特征波动。每个拉动 ssDNA 的波动力脉冲对应于一个碱基的排出。此外，系统中使用的溶剂也非常重要。水在封装过程中确实起着重要作用，但在抽出过程中不起作用。
