Modeling the effect of ion‐induced shock waves and DNA breakage with the reactive CHARMM force field

  title={Modeling the effect of ion‐induced shock waves and DNA breakage with the reactive CHARMM force field},
  author={Ida Friis and Alexey V Verkhovtsev and Ilia A. Solov’yov and Andrey V. Solov'yov},
  journal={Journal of Computational Chemistry},
  pages={2429 - 2439}
Ion‐induced DNA damage is an important effect underlying ion beam cancer therapy. This article introduces the methodology of modeling DNA damage induced by a shock wave caused by a projectile ion. Specifically it is demonstrated how single‐ and double strand breaks in a DNA molecule could be described by the reactive CHARMM (rCHARMM) force field implemented in the program MBN Explorer. The entire workflow of performing the shock wave simulations, including obtaining the crucial simulation… 
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