Modelling Carbon Nanotube Based Bio-Nano Systems: A Molecular Dynamics Study
- PDF / 547,633 Bytes
- 6 Pages / 612 x 792 pts (letter) Page_size
- 12 Downloads / 183 Views
N8.5.1
Modelling Carbon Nanotube Based Bio-Nano Systems: A Molecular Dynamics Study Yong Kong, Daxiang Cui, Cengiz S. Ozkan1, Huajian Gao* Max-Planck-Institut für Metallforschung, Heisenbergstr. 3, 70569 Stuttgart, Germany 1 Department of Mechanical Engineering, University of California, Riverside, CA 92521-0425, USA ∗
Corresponding author
ABSTRACT 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.
INTRODUCTION Functionalization of carbon nanotube (CNT) by attaching molecules [1-2] to its outside could controllably modify its intrinsic chemical and physical properties for applications such as probes and sensors. One most recent example is the polymer-functionalized CNT sensors for highly sensitive and selective molecular detection by Qi et al. [3]. Besides the sidewall or tip functionalization, it has been found that molecules such as metallofullerences [4], gas molecules [5] or water [6] can be encapsulated inside nanotubes, suggesting alternative ways to functionalize CNT. Recent molecular dynamics simulations [6] demonstrated that single-wall CNT could be realized as molecular channels for water transport. It has now become interesting to explore functionalizing CNT with biological molecules [7] including peptides and nucleic acids for applications in bioengineering and clinical medicine. The interface between biological molecules and CNTs is important to developing new types of nanoscale devices for biological applications. In a short letter we have recently reported spontaneous encapsulation of DNA oligonucleotide inside CNT [8]. Here we present detailed molecular dynamics simulations of dynamic behavior of CNT interacting with DNA and protein fragments in aqueous environment. Our results indicated spontaneous insertion and confinement of biological molecules inside a carbon nanotube mostly due to the van der Waals attraction between carbon nanotube and biological molecules.
N8.5.2
SIMULATION DETAILS For simplicity a homogeneous single-strand DN
Data Loading...
