Modeling DNA oxidation in water

Physical Chemistry Chemical Physics : PCCP
Amedeo CapobiancoAndrea Peluso

Abstract

A novel set of hole-site energies and electronic coupling parameters to be used, in the framework of the simplest tight-binding approximation, for predicting DNA hole trapping efficiencies and rates of hole transport in oxidized DNA is proposed. The novel parameters, significantly different from those previously reported in the literature, have been inferred from reliable density functional calculations, including both the sugar-phosphate ionic backbone and the effects of the aqueous environment. It is shown that most of the experimental oxidation free energies of DNA tracts and of oligonucleotides available from photoelectron spectroscopy and voltammetric measurements are reproduced with great accuracy, without the need for introducing sequence dependent parameters.

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Citations

Nov 11, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Andrea PelusoAmedeo Capobianco
Aug 25, 2020·The Journal of Physical Chemistry Letters·Alessandro LandiAndrea Peluso
Apr 16, 2021·The Journal of Physical Chemistry. B·Marilena MantelaRosa Di Felice
Apr 3, 2019·The Journal of Physical Chemistry Letters·Alessandro LandiAndrea Peluso
Aug 3, 2018·The Journal of Physical Chemistry. B·Amedeo CapobiancoAndrea Peluso

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