首页> 外文会议>Symposium on Biomicroelectromechanical Systems(BioMEMS); 20030422-20030425; San Francisco,CA; US >Modelling Carbon Nanotube Based Bio-Nano Systems: A Molecular Dynamics Study
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Modelling Carbon Nanotube Based Bio-Nano Systems: A Molecular Dynamics Study

机译:基于碳纳米管的生物-纳米系统建模:分子动力学研究

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Molecular dynamics simulations were performed to study dynamics of carbon nanotube (CNT) interacting with biological molecules (DNA oligonucleotide and protein polypeptide) in an aqueous environment. Our results showed that an oligonucleotide or a polypeptide could be spontaneously inserted into a CNT, provided that the tube size is large enough and the oligonucleotide/polypeptide is appropriately aligned with CNT. The van der Waals and hydrophobic forces were found to be important for the insertion process, with the former playing a more dominant role in the CNT-oligonucleotide and CNT-polypeptide interaction. We discussed temperature effect on the filling process and found that higher temperature can accelerate encapsulation of biological molecules. Our study has general implications on filling nanoporous materials with water solutes of molecular cluster or nanoparticles. The encapsulated CNT-oligonucleotide/polypeptide or other CNT based bio-nano-complex can be further exploited for applications such as molecular electronics, sensors, electronic DNA sequencing, and nanotechnology of gene/drug delivery systems.
机译:进行了分子动力学模拟,以研究碳纳米管(CNT)在水性环境中与生物分子(DNA寡核苷酸和蛋白质多肽)相互作用的动力学。我们的结果表明,只要管子足够大且寡核苷酸/多肽与CNT适当对齐,寡核苷酸或多肽就可以自发插入CNT。发现范德华力和疏水力对于插入过程很重要,前者在CNT-寡核苷酸和CNT-多肽相互作用中起更主要的作用。我们讨论了温度对填充过程的影响,发现较高的温度可以加速生物分子的封装。我们的研究对于用分子簇或纳米颗粒的水溶质填充纳米多孔材料具有一般意义。封装的CNT-寡核苷酸/多肽或其他基于CNT的生物纳米复合物可进一步用于分子电子,传感器,DNA DNA测序和基因/药物输送系统的纳米技术等应用。

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