Paper Citing NAMD - Abstract
Pemmaraju, C. D.; Rungger, I.; Chen, X.; Rocha, A. R.; Sanvito, S.
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
PHYSICAL REVIEW B, 82 Art. No. 125426, SEP 14 2010
The bias-dependent transport properties of short poly (G)-poly(C) A-DNA strands attached to Au electrodes are investigated with first-principles electronic-transport methods. By using the nonequilibrium Green's function approach combined with self-interaction-corrected density-functional theory, we calculate the fully self-consistent coherent I-V curve of various double-strand polymeric DNA fragments. We show that electronic wave-function localization, induced either by the native electrical dipole and/or by the electrostatic disorder originating from the first few water solvation layers, drastically suppresses the magnitude of the elastic conductance of A-DNA oligonucleotides. We then argue that electron transport through DNA is the result of sequence-specific short-range tunneling across a few bases combined with general diffusive/inelastic processes.
