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When the DNA double helix is subjected to external forces it can stretchelastically to elongations reaching 100% of its natural length. Thesedistortions, imposed at the mesoscopic or macroscopic scales, have a dramaticeffect on electronic properties at the atomic scale and on electrical transportalong DNA. Accordingly, a multiscale approach is necessary to capture theelectronic behavior of the stretched DNA helix. To construct such a model, webegin with accurate density-functional-theory calculations for electronicstates in DNA bases and base pairs in various relative configurationsencountered in the equilibrium and stretched forms. These results arecomplemented by semi-empirical quantum mechanical calculations for the statesof a small size [18 base pair poly(CG)-poly(CG)] dry, neutral DNA sequence,using previously published models for stretched DNA. The calculated electronicstates are then used to parametrize an effective tight-binding model that candescribe electron hopping in the presence of environmental effects, such as thepresence of stray water molecules on the backbone or structural features of thesubstrate. These effects introduce disorder in the model hamiltonian whichleads to electron localization. The localization length is smaller by severalorders of magnitude in stretched DNA relative to that in the unstretchedstructure.

Multiscale model of electronic behavior and localization in stretched dry DNA