Mario Valle Web

The electronic properties of a Z-DNA dodecamer crystal

dodecamer structure dodecamer structure

View of the three dimensional structure of the G:C dodecamer along
the z axis in his hexagonal cell (left) and as a single molecule (right).
All the water, counterions and hydrogens have been removed for clarity.

DNA molecule

View of the DNA molecule orthogonal to the z axis

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