Kinking Occurs during Molecular Dynamics Simulations of Small DNA Minicircles

SummaryRecent experiments on minicircle formation suggest that a conformational mechanism other than smooth deformation may be playing a role in enhancing DNA flexibility. Both local base unpairing and kink formation have been suggested as possible explanations. Although kinks within isolated DNA were proposed 30 years ago, they have, until now, only been observed within DNA complexed with proteins. In order to test how DNA behaves in the strong bending regime, we have carried out molecular dynamics simulations of a 94 base pair minicircle in explicit solvent with two different linking numbers, corresponding to a torsionally relaxed state and a positively supercoiled state. The simulations suggest that sharp kinks can indeed arise in small minicircles. The relaxed minicircle is generally associated with a single kink, while two kinks occur with the supercoiled state. No evidence is seen of base unpaired regions