Figure 4: Results from ab initio calculations on 9-mer dsDNA. | Nature Communications

Figure 4: Results from ab initio calculations on 9-mer dsDNA.

From: Conformational gating of DNA conductance

Figure 4

(a) 3D iso-surface of the HOMO orbital (iso-value=0.00002) on the oligonucleotide structures for A-form and (b) B-form dsDNA. (c) Calculated transmission probability for A-form (green) and B-form (blue) dsDNA. For most energies in the HOMO–lowest unoccupied molecular orbital (LUMO) gap, A-form transmission is orders of magnitude higher than B-form transmission. (d) 2D representation of the ratio of total density of states along the molecule between A-form and B-form along the different bases and for 1 eV energy range in the HOMO–LUMO gap for 9-mer. Colour scale is logarithmic going from 0.001 (black) to 10,000 (dark red), where green is 1. In the central bases of the molecule, DoS for the A-form is several orders of magnitude higher than in the B-form.

Back to article page