On the Binding Strength Sequence for Nucleic Acid Bases and C(60) with Density Functional and Dispersion-corrected Density Functional Theories: Whether C(60) could protect nucleic acid bases from radiation-induced damage?

ABSTRACT: The major objective of this paper is to address a controversial binding sequence between nucleic acid bases (NABs) and C(60) by investigating adsorptions of NABs and their cations on C(60) fullerene with a variety of density functional theories including two novel hybrid meta-GGA functionals, M05-2x and M06-2x, as well as a dispersion-corrected density functional, PBE-D. The M05-2x/6-311++G** provides the same binding sequence as previously reported, guanine(G) > cytosine(C) > adenine (A) > thymine (T); however, M06-2x switches the binding strengths of A and C, and PBE-D eventually results in the following sequence, G>A>T>C, which is the same as the widely accepted hierarchy for the stacking of NABs on other carbon nanomaterials such as single-walled carbon nanotube and graphite. The resul

SUBMITTER: Sun W 

PROVIDER: S-EPMC3101642 | biostudies-literature | 2011 Mar

REPOSITORIES: biostudies-literature