The electronic properties of a Z-DNA dodecamer d(GpCpGpCpGpCpGpCpGpCpGpCp) crystal synthesized in the laboratory were investigated by means of a DFT Car-Parrinello calculation.
Our model contained 654 heavy atoms and 540 hydrogen atoms (the molecular formula is: C228N96O144P24Na24H264*138 H2O). The valence and conduction band were characterized.
MOVIE 1: Side view of the electronic density isosurface associated with the manifold of the 12 top states of the valence band (mpeg 4.6 Mb)
MOVIE 2: Side view of the electronic density isosurface associated with the manifold of the 12 low states of the conduction band (mpeg 4.6 Mb)
Both isosurfaces have a value of 10-2 electrons / Å-3
Data simulation by Francesco Gervasio, CSCS