Theoretical aspects of the adsorption of normal and modified base pairs of DNA on graphene models toward DNA sequencing.

A theoretical understanding of the adsorption of DNA base pairs (GC, AT, CAF-T and CAF-C) on the graphene models (Gr, SiGr and SiGr-COOH) is investigated. Among the complexes, SiGr-COOH_AT is found to have the highest adsorption energies of -202.83 kcal/mol. The strong adsorption between DNA base pairs and the SiGr-COOH model leads to concomitant charge transfer responsible for the stability of the corresponding models and is verified with NBO analysis. AIM analysis discloses the high orbital overlap that signifies the strong interaction. Closed-shell interactions are observed through the positive values of total electron density, and it is also observed that Si-O(N) interaction has both covalent and electrostatic characteristics. This is the first theoretical attempt to investigate the adsorption of DNA base pairs on SiGr-COOH, which is more favourable than other models and may call for further experimental studies, which is crucial in developing new bio-sensors.Communicated by Ramaswamy H. Sarma.