Effect of Backbon , Sequence, and Positional Disorders on Electrical Transport in Modified Poly(dA)–Poly(dT) DNA Wire

The effect of medium and thermal fluctuations on charge transport in two types of modified poly(dA)–poly(dT) DNA was studied by calculating the transmission probability and current–voltage (I–V) characteristics of a model DNA wire sandwiched between two metal electrodes. Modification was performed by randomly replacing several A–T base pairs with C–G or G–C base pairs along the DNA chain. The medium–DNA interaction was modeled as the backbone onsite energy disorder in the DNA tight-binding Hamiltonian. The helicity of the molecule was considered by incorporating twist-angle-dependent intrastrand hopping amplitude in the model. Thermal fluctuation was modeled by varying the twist angles of each base in the DNA wire. Twist-angle disorder was influenced by temperature and frequency. The I–V results obtained by modeling the backbone disorder effect showed that the current decreased and the threshold voltage generally increased as disorder strength increased to a critical value. The current increased and the threshold voltage decreased as the disorder strength exceeded this critical value. However, certain values of the backbone disorder reduced the threshold voltage before the critical value was reached because the transmission bands shifted toward the Fermi energy. The results of thermal fluctuation modeling indicated that increasing thermal fluctuation (increasing temperature and decreasing frequency) degraded the electrical properties of the DNA modified with C–G base pairs but enhanced those of the DNA modified by G–C base pairs. This trend, however, did not always hold for all frequency values for the latter DNA type.