DNA-CNT Structure (S. Manohar & T. Tang)
The details of the structure of DNA-CNT hybrids determine how DNA helps to disperse and sort nanotubes. We have studied the structure using molecular dynamics (MD) simulations. Our results show that a significant fraction of bases come unstuck and that optimal helical wraps of DNA can be attained by a competition between electrostatic repulsion and base-CNT adhesion. The pictures below are from MD simulations and show some of these effects.
Many DNA bases unstuck from the CNT after equilibration in water.
Lateral motion of bases is relatively facile with a 2kT barrier between energy minima.