A new model for the simulation of electron transport through duplex DNA is developed and applied to DNA segments of varying lengths consisting of a thymine and complementary adenine strand. The model for electron transport involves moving an excess electron from the 5′ to the 3′ end of the thymine strand by means of the fluctuating geometry of the thymines, using the molecular dynamics method coupled with N1-methylthymine vertical electron affinities calculated at the B3LYP/6-31+G* level of theory. The electron transport lifetimes calculated using this model follow the distance dependence of Jortner's incoherent multistep hopping theory (Jortner, J.; Bixon, M.; Langenbacher, T. Proc. Natl. Aad. Sci U.S.A. 1998, 95, 12759) and were found to decrease with temperature.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry