The emergence of sequence-dependent structural motifs in stretched, torsionally constrained DNA.

The double-helical structure of DNA results from canonical base pairing and stacking interactions. However, variations from steady-state conformations resulting from mechanical perturbations in cells have physiological relevance but their dependence on sequence remains unclear. Here, we use molecular dynamics simulations showing sequence differences result in markedly different structural motifs upon physiological twisting and stretching.

Influence of spermine on DNA conformation in a molecular dynamics trajectory of d(CGCGAATTCGCG)(2): major groove binding by one spermine molecule delays the A-->B transition.

The effect of spermine on the A-DNA to B-DNA transition in d(CGCGAATTCGCG)(2) has been investigated by five A-start molecular dynamics simulations, using the Cornell et al. potential. In the absence of spermine an A-->B transition is initiated immediately and the DNA becomes equidistant from the A- and B-forms at 200ps.