Abstract
The results of a Monte Carlo simulation of the hydration of uracil and thymine molecules, their stacked dimers and hydrogen-bonded base pairs are presented. Simulations have been performed in a cluster approximation. The semiempirical atom-atom potential functions have been used (cluster consisting of 200 water molecules). It has been shown that stacking interactions of uracil and thymine molecules in water arise mainly due to the increase in the water—water interaction during the transition from monomers to dimer. It has been found that stacked base associates are more favourable than base pairs in water. This is mainly due to the energetically more preferable structure of water around stacks.
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