One-Electron Oxidation Potentials and Hole Delocalization in Heterogeneous Single-Stranded DNA.

ABSTRACT: The study of DNA processes is essential to understand not only its intrinsic biological functions but also its role in many innovative applications. The use of DNA as a nanowire or electrochemical biosensor leads to the need for a deep investigation of the charge transfer process along the strand as well as of the redox properties. In this contribution, the one-electron oxidation potential and the charge delocalization of the hole formed after oxidation are computationally investigated for different heterogeneous single-stranded DNA strands. We have established a two-step protocol: (i) molecular dynamics simulations in the frame of quantum mechanics/molecular mechanics (QM/MM) were performed to sample the conformational space; (ii) energetic properties were then obtained within a QM1/QM2/c

SUBMITTER: Lucia-Tamudo J 

PROVIDER: S-EPMC10666269 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature