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Volume 110, Issue 22, 08 June 1999
110(1999); http://dx.doi.org/10.1063/1.479045View Description Hide Description
We have calculated by computer simulation the electrostatic contribution to the DNAfree-energy difference for several simple models which differ only in the definition of the repulsive forces. The results are compared against experimental measurements. The conclusion is that the accessibility of the mobile ions to the grooves, i.e., the ability to penetrate inside DNA, is an essential feature for the transition to occur. Other consequences concerning the importance of specific solvent effects are also suggested from our calculations.