Department of Chemistry, Zhejiang University, Hangzhou 310027, PR China.
J Phys Chem B. 2010 Mar 4;114(8):2869-75. doi: 10.1021/jp905995s.
Biomolecular-carbon nanotube (CNT) complexes are of great importance in biological and biomedical devices, and recently spontaneous encapsulation of biomolecules into CNTs has attracted great interest. In this work, we explored the diameter selectivity of the protein encapsulation in CNTs via molecular dynamics simulations, and the free energy changes of the systems were calculated for mechanism exploration. It is proved that there is an optimal tube size which provides the most effective encapsulation for a given protein molecule, and the encapsulations in the overlarge and overcrowded tubes are hindered by different factors based on the analysis of system energy contribution. In addition, the significance of the solvents for the system is also of concern.
生物分子-碳纳米管（CNT）复合物在生物和生物医学设备中具有重要意义，最近生物分子自发进入 CNT 的包封引起了极大的关注。在这项工作中，我们通过分子动力学模拟探索了蛋白质在 CNT 中的包封的直径选择性，并计算了系统的自由能变化以探究其机制。结果表明，对于给定的蛋白质分子，存在一个最佳的管尺寸，为其提供最有效的包封，而过大和过拥挤的管中的包封则受到不同因素的阻碍，这是基于对系统能量贡献的分析得出的。此外，溶剂对系统的重要性也值得关注。
