10.1021/jp066553z.s001
Ross E. A. Kelly
Ross
E. A. Kelly
Lev N. Kantorovich
Lev N.
Kantorovich
Planar Heteropairing Possibilities of the DNA and RNA Bases: An ab Initio Density
Functional Theory Study
American Chemical Society
2007
guanine
quality quantum chemistry
stabilization energies
pairs show
binding sites
ab initio density
RNA heteropairs
DNA
DFT
Planar Heteropairing Possibilities
adenine
cytosine
2007-03-15 00:00:00
Dataset
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.