Electronic coupling matrix elements for hole transfer in DNA were estimated on the basis of self-consistent field (HF/6-31G*) calculations for all intrastrand and interstrand nucleobases pairs for the two nucleobases within the Watson-Crick pairs (CG) and (AT), for all dimer duplexes, and for the trimer duplexes GAG and GTG. The obtained electronic coupling matrix elements were analyzed in terms of direct and superexchange interactions between individual necleobases. The resulting data establish a semiquantitative scheme for hole transfer and transport in DNA.
|Number of pages||7|
|Journal||Journal of Chemical Physics|
|State||Published - 1 Apr 2001|