DNA insertion in and wrapping around carbon nanotubes

Abstract The interaction of carbon nanotubes (CNTs) with biomolecules has been a subject of great interest during the last decades, for the wide range of applications profiting their novel properties; particularly, it has been pointed out their ability to interact with living cells for different purposes. The study of the interactions between CNTs and DNA is an active research subject, given the remarkable properties of the DNA molecule and its potential use in biologic materials. Theoretical calculations have become an essential task in the study of such interactions; hence, computational simulations provide a powerful tool, which in turn yields powerful insights on the underlying phenomena of nanoscale processes occurring on these composites. This work reviews some of the latest efforts on theoretical simulations of DNA functionalized CNTs composites. Among the different theoretical approaches used in computational modeling of nanocomposites there are some that were found not fitted for analyzing CNTs, given the large number of molecules present in an ordinary CNT; often these routines are very resource consuming and long computation times are frequently required for accurate analysis. Recent works using density functional theory (DFT) and molecular dynamics (MD) have proven to be of great value when dealing with DNA modified CNTs. We discuss some of the latest results of these treatments, namely, on the DNA insertion in and wrapping around single‐walled carbon nanotubes (SWNTs) and envision some of their current applications such as nanocarriers for therapeutical uses, selective imaging, and biological sensing. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 902–919 DOI: 10.1002/wcms.60 This article is categorized under: Structure and Mechanism > Computational Materials Science