Planar Heteropairing Possibilities of the DNA and RNA Bases: An ab Initio Density
Functional Theory Study
Ross E. A. Kelly
Lev N. Kantorovich
10.1021/jp066553z.s001
https://acs.figshare.com/articles/dataset/Planar_Heteropairing_Possibilities_of_the_DNA_and_RNA_Bases_An_ab_Initio_Density_Functional_Theory_Study/3018910
All hydrogen-bonded planar structures of complementary (adenine−thymine, cytosine−guanine, and adenine−uracil) and noncomplementary (adenine−cytosine, adenine−guanine, cytosine−thymine, cytosine−uracil,
guanine−thymine, guanine−uracil, and thymine−uracil) heteropairings are systematically investigated. Using
the idea of binding sites discussed in our previous work on homopairs [Kelly et al. <i>J. Phys. Chem. B </i><b>2005</b>,
<i>109</i>, 11933−11939; 22045−22052; <i>J. Phys. Chem. B</i> <b>2006</b>, <i>110</i>, 2249−2255] and the ab initio density
functional theory (DFT), we found 9 adenine−thymine, 9 adenine−uracil, 7 cytosine−guanine, 6 adenine−cytosine, 9 adenine−guanine, 6 cytosine−thymine, 6 cytosine−uracil, 7 guanine−thymine, 7 guanine−uracil,
and 9 thymine−uracil strong heteropairs. The stabilization energies of the pairs show a wide variation from
−0.45 up to −1.12 eV, the most stable being the Watson−Crick cytosine−guanine pair. The geometries and
stabilities of the selected pairs, where high quality quantum chemistry and/or DFT calculations are available,
are found to compare extremely well with our calculations. The obtained set of 75 stable heteropairs can be
used in modeling larger super-structures (based on DNA and RNA heteropairs) seen on various surfaces.
2007-03-15 00:00:00
guanine
quality quantum chemistry
stabilization energies
pairs show
binding sites
ab initio density
RNA heteropairs
DNA
DFT
Planar Heteropairing Possibilities
adenine
cytosine