Electronic structure of DNA by DV-X alpha cluster calculations: II. d(GG).d(CC), d(CG)2, d(GC)2 A and B conformations. (Part 2) Sugars and bases.
The electronic structure of d(GG).d(CC), d(CG)2, d(GC)2 which are stacked base pairs in the DNA double helix, are elucidated for both A and B conformations in detail by DV-X alpha cluster calculations. These three DNA double helix fragments are contracted from the same bases, G and C, but the electronic structures of the fragments for both A and B conformations are different from each other characteristically. There are some delicate differences in the admixture of the orbital components and the overlap populations of intra- and inter- strand stacked bases among the stacking isomers. On the other hand, the electronic states of sugars differ in the 5'-3' direction, but are not almost dependent on stacked base pairs.
Shinoda
T
T
National Chemical Laboratory for Industry, Tsukuba Research Center, Ibaraki, Japan.
Shima
N
N
Tsukada
M
M
D003597:Cytosine Nucleotides; D004583:Electrons; D006150:Guanine Nucleotides; D009690:Nucleic Acid Conformation; D009838:Oligodeoxyribonucleotides
D003597:Cytosine Nucleotides; D006150:Guanine Nucleotides; D009838:Oligodeoxyribonucleotides