The role of the molecular shape on the conformational transition from B- to Z-DNA.

Josť L.F. Abascal and Juan Carlos Gil Montoro

Journal of Chemical Physics 110, 11094-11095 (1999)

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ABSTRACT

We have calculated by computer simulation the electrostic contribution to the B-Z DNA free 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.

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