Binding of nucleobases with graphene and carbon nanotube: a review of computational studies

Abstract

Functionalized carbon nanotubes (CNTs) constitute a new class of nanostructured materials that have vast applications in CNT purification and separation, biosensing, drug delivery, etc. Hybrids formed from the functionalization of CNT with biological molecules have shown interesting properties and have attracted great attention in recent years. Of particular interest is the hybridization of single- or double-stranded nucleic acid (NA) with CNT. Nucleobases, as the building blocks of NA, interact with CNT and contribute strongly to the stability of the NA–CNT hybrids and their properties. In this work, we present a thorough review of previous studies on the binding of nucleobases with graphene and CNT, with a focus on the simulation works that attempted to evaluate the structure and strength of binding. Discrepancies among these works are identified, and factors that might contribute to such discrepancies are discussed.

Keywords:

• carbon nanotube
• graphene
• nucleobase
• binding energy
• density functional theory

Acknowledgment

This work was supported by the Natural Science and Engineering Research Council (NSERC) of Canada through the Canada Research Chair program and Discovery Grant. MC acknowledges the support from Sadler Graduate Scholarship in Mechanical Engineering at the University of Alberta. Authors would like to thank WestGrid and Compute/Calcul Canada for providing computing resources. Helpful comments and discussion from Dr. Gino DiLabio and Dr. Mohammad Koleini are greatly appreciated.