Nature of the stacking interaction of nucleotide bases in water: a Monte Carlo study of the hydration of uracil molecule associates

摘要

>The results of a Monte Carlo study of the hydration of a uracil molecule, its stacked and H-bonded dimers are presented. It is shown that the formation of the stacked dimer is mainly governed by the energetically favourable change of water structure during the transition of monomers to dimer. The formation of the coplanar base pair is less favourable than that of the stack.