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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.

 

Suresh Manohar, Tian Tang, Anand Jagota, "Structure of Homopolymer DNA-CNT Hybrids, J. Phys. Chem. C, ASAP Article 10.1021/jp071316x S1932-7447(07)01316-7.

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anj6@lehigh.edu

610 758 4396