The role of the molecular shape on the conformational
transition from B- to Z-DNA.
José L.F. Abascal and Juan Carlos Gil Montoro
Journal of Chemical Physics 110, 11094-11095 (1999)
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[DOI]
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.
