TY  -  JOUR 
TI  - Modeling the bandstructures of B-DNA base stacks
PB  - AIP Publishing LLC
PY  - 2013
issn 0021-8979
AB  - A pseudohelical approximation for the calculation of the bandstructures of DNA base homostacks in B conformation is introduced. It consists of choosing a unit cell of only two nucleobases with relative parallel displacement and twist that locally mimic the helical conformation. It is tested employing the extended Hückel method with a unique Wolfsberg-Helmholtz parameter. The resulting bandgaps and ionization potential trend agree well with the ones reported in the literature employing the full screw-axis symmetry and higher levels of theory. The electron and hole effective masses extracted from the bandstructures follow the same trends as the experimentally reported mobilities.
KW  - ADN
KW  - Nucleótidos
UR  - http://hdl.handle.net/10906/79572
ER  -