抄録
The dissociation energies have been calculated between A, C, G, or T of DNA and divalent metal ions (Mg2+ and Ca2+) and between a double-stranded DNA dimer d (AT) and a hydration shell including either Mg2+ or Ca2+ in order to investigate the ability of the sequence recognition of the ions. All calculations were carried out using the Hartree-Fock and the density functional methods on CRAY supercomputers. From the results of calculations it was shown that the O2 atom of T (T (O2)) and the N7 atom of G (G (N7)) played important roles for the recognition of AT and GC base pairs, respectively and that Mg2+ interacted more strongly than Ca2+ to the AT stack-site of the minor groove in B-DNA through the hydration shell.
