The systems were first equilibrated classically, using GROMACS 2019.4. The protein and the DNA were described by the AMBER14SB 75 and parmbsc1 force fields respectively. For 8oxoG, the parameters determined by Miller and coworkers were employed. For the oxidized state systems, residues 59 (region 1) and 205 (region 2) were modelled using the oxidized state topologies of G/8oxoG (for native/defect systems respectively) that were employed in our recent investigation of the redox properties of native and defect systems in bare DNA. Water molecules were modeled with the TIP3P force field, while Na + and Cl -ions were described with the parameter set developed by Joung et al . A time step of 2 fs was employed, and bonds to all hydrogen atoms were constrained using the Linear Constraint Solver (LINCS). A cutoff of 12 Å was used for the real-space part of non-bonded interactions. Long-range electrostatics were treated with the Particle Mesh Ewald (PME) method. Following an initial energy minimization, the systems were equilibrated in the isothermal-isobaric (NPT) and canonical (NVT) ensembles for 240 ns and 1 µs respectively. Temperature and pressure were maintained at 300 K and 1 atm using a Nosé-Hoover thermostat 83 and Parrinello-Rahman barostat 84,85 respectively.