Noncovalent interactions of nucleic acid bases with fullerene C-60 and short carbon nanotube models: a dispersion-corrected DFT study
Por:
Basiuk, Vladimir A., Andrade-Salas, Arturo
Publicada:
1 ene 2017
Resumen:
In the present work, we studied theoretically the noncovalent
interaction of six nucleobases (NBs), namely uracil (U), thymine (T),
cytosine (C), 5-methylcytosine (m(5)C), adenine (A) and guanine (G),
with fullerene C-60 and two closed-end SWNT models of armchair (ANT) and
zigzag (ZNT) chirality. The calculations were performed using the
functional PBE of general gradient approximation, empirical dispersion
correction by Grimme, in conjunction with the DNP double numerical basis
set. For comparison purposes, two sets of calculations were carried out:
the first one, under vacuum conditions, and the second one, in aqueous
medium. We analysed the computed geometries and binding energies for
NB+CNC complexes, the plots of HOMO and LUMO orbitals and the values of
corresponding HOMO-LUMO gap energies. In particular, we found that under
vacuum conditions, the interaction strength decreases in the order of
G>m(5)C>A>C>T>U for C-60 and ZNT, and G>A>m(5)C>C>T>U for ANT. In
aqueous medium, the binding energies decrease in the order of
G>A>m(5)C>T>C>U for C-60 and ANT, and G>A>T>m(5)C>C>U for ZNT.
Filiaciones:
Basiuk, Vladimir A.:
Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City, DF, Mexico
Andrade-Salas, Arturo:
Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City, DF, Mexico
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