On the molecular mechanism of drug intercalation into DNA: a simulation study of the intercalation pathway, free energy, and DNA structural changes.

@article{Mukherjee2008OnTM,
  title={On the molecular mechanism of drug intercalation into DNA: a simulation study of the intercalation pathway, free energy, and DNA structural changes.},
  author={Arnab Mukherjee and Richard Lavery and Biman Bagchi and James T. Hynes},
  journal={Journal of the American Chemical Society},
  year={2008},
  volume={130 30},
  pages={9747-55}
}
Intercalation into DNA (insertion between a pair of base pairs) is a critical step in the function of many anticancer drugs. Despite its importance, a detailed mechanistic understanding of this process at the molecular level is lacking. We have constructed, using extensive atomistic computer simulations and umbrella sampling techniques, a free energy landscape for the intercalation of the anticancer drug daunomycin into a twelve base pair B-DNA. A similar free energy landscape has been… CONTINUE READING

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