Zip-DNA is a novel DNA structure predicted by molecular dynamics simulations of forced DNA extension. In the zip-DNA form, the Watson-Crick hydrogen bonds are broken and nucleobases from the opposite DNA strands interdigitate with each other, forming a continuous single-base aromatic stack. The simulations show that zip-DNA may either self-assemble from force-melted DNA strands or evolve from the classic B-DNA form through an earlier recognized S-DNA. Zip-DNA is shown to be consistent with multiple experimental observations. The B-Zip DNA structural transition is proposed to be responsible for the famous overstretching plateau in the force-extension curve of DNA. We predict that zip-DNA possesses increased molecular conductivity compared to the B-DNA form and, therefore, may find applications in molecular electronics.[Abstract_Fig]

Zip-DNA: Simulating self-assembly of a novel DNA form

246th National Meeting (2013)

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