Model calculation of the effect of hydration on the energy band structure of a nucleotide base stack

Abstract

The energy band structure of the nucleotide base stacks poly C, poly T, poly A, and poly G have been calculated by the ab initio SCF LCAO crystal orbital method. For poly C, model calculations have been performed to investigate the effect of water molecules on its electronic structure. The presence of the water molecules, whose positions have been determined recently by a Monte Carlo simulation technique at T=300 K, causes significant band shifts and together with positive ions could substantially influence the conductive properties of native DNA.