Electronic properties of long DNA nanowires in dry and wet conditions

Sequence dependency of the thermodynamic properties of long DNA double-strands

“…It can be clearly seen that the different shapes of the DOS corresponding to unit cells of different sizes are in agreement with ref. 46 where this result is veried not only for this condition but also for different congurations of BPs within a xed size unit cell.…”

“…Perhaps these parameters, particularly the xing of all the onsite energies to zero, seem unsound and different to some other works, [35][36][37][38][50][51][52] however, this simple model with the above set of parameters has succeeded in reproducing the semiconductivity of DNA double-strands. 42,43,46 For the simple case of the poly(GC) duplex, as a practical example, the orthogonal basis kets of the Hilbert space corresponding to four sites within the unit cell (two coupled strands of G-P and C-P) are as follows:…”

“…2 that the length of such a unit cell with n BPs is a ¼ 2na 0 , where a 0 is the distance between a P site and a proximate S site. From our previous work, 46 larger unit cells lead to a better resemblance of natural DNA and even medium-sized cells (for example those with a couple of hundred BPs) bring about acceptable outcomes.…”

“…In general, the theoretical studies on DNA can be classied into two main groups of ab initio calculations [31][32][33][34][35][36][37] and the model-based Hamiltonian approach. [38][39][40][41][42][43][44][45][46][47][48][49] Although the former method operates in a more fundamental way and provides more detail, it is very time-consuming for systems that are not small. The latter technique is generally favored when dealing with large systems wherein optimizing a few parameters can reproduce experimental results and reliable data.…”

Mechanical response of double-stranded DNA to dynamic excitation

“…From a technological standpoint, the transfer of charge and excitation in the DNA molecule are of clear interest in the developing area of DNA-based artificial nanostructures for nanophotonic and nanoelectronic applications (Stulz (2012)). While the electronic properties of single DNA molecules have been extensively studied (Kelley and Barton (1999); Cuniberti et al (2002); Kubar et al (2008); Páez et al (2012); Mousavi et al (2015); Mousavi and Grabowski (2018)), the corresponding vibrational properties still remain somewhat unexplored. Understanding the function of biological molecules has evolved from being structure-based to the inclusion of the field of molecular dynamics (Peyrard (2006)).…”