The interaction energy between water and the DNA single helix in the A conformation is computed at a number of planar cross sections perpendicular to the long axis of the helix and for cylindrical surfaces enclosing the helix. In addition, Monte Carlo simulations are presented for a small cluster of water around regions of energy minima. On the basis of these simulations, the structure of water for the DNA (single helix in the A conformation) is proposed and discussed.
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Clementi et al. (1979) studied this question.
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