@article {32688, title = {

Charge transport properties of ideal and natural DNA segments, as mutation detectors

}, journal = {Physical Chemistry Chemical Physics}, volume = {25}, year = {2023}, pages = {7750-7762}, abstract = {DNA sequences of ideal and natural geometries are examined, studying their charge transport properties as mutation detectors. Ideal means textbook geometry. Natural means naturally distorted sequences; geometry taken from available databases. A tight-binding (TB) wire model at the base-pair level is recruited, together with a transfer matrix technique. The relevant TB parameters are obtained using a linear combination of all valence orbitals of all atoms, using geometry, either ideal or natural, as the only input. The investigated DNA sequences contain: (i) point substitution mutations {\textendash} specifically, the transitions guanine (G) 2 adenine (A) {\textendash} and (ii) sequences extracted from human chromosomes, modified by expanding the cytosine{\textendash}adenine{\textendash}guanine triplet [(CAG)n repeats] to mimic the following diseases: (a) Huntington{\textquoteright}s disease, (b) Kennedy{\textquoteright}s disease, (c) Spinocerebellar ataxia 6, (d) Spinocerebellar ataxia 7. Quantities such as eigenspectra, density of states, transmission coefficients, and the {\textendash} more experimentally relevant {\textendash} current{\textendash}voltage (I{\textendash}V) curves are studied, intending to find adequate features to recognize mutations. To this end, the normalised deviation of the I{\textendash}V curve from the origin (NDIV) is also defined. The features of the NDIV seem to provide a clearer picture, being sensitive to the number of point mutations and allowing to characterise the degree of danger of developing the aforementioned diseases.}, url = {https://doi.org/10.1039/D3CP00268C}, author = {Mantela, M. and Lambropoulos, K. and Simserides, C.} }