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Sequence dependent interaction of single stranded DNA with graphitic flakes: atomistic molecular dynamics simulations

  • Ho Shin Kim (a1), Sabrina M. Huang (a1) and Yaroslava G. Yingling (a1)

In an attempt to understand the structure and dynamics of ssDNA on graphene based surfaces, we performed all-atom implicit solvent molecular dynamics simulations of ssDNA on graphene and graphene oxide (GO) surfaces. Simulations indicate that adsorption of poly(A), poly(T) and poly (AT) have similar mechanisms of adsorption to free standing graphitic flakes, which are governed by a surface oxygen content. Specifically, higher oxygen content of a surface leads to decrease in persistence length of ssDNA. However, the role of DNA sequence on the physisorption mechanism is minimal.

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