The relative absolute differences, 0.13 eV for region 1 and 0.01 eV for region 2, are even smaller than the ones reported for 8oxoG oxidation on bare DNA (0.25 eV). This is to be expected, given that in the NCP environment, DNA bases can interact with amino acids of the histone octamer, thus limiting their flexibility and reducing possible structural effects due to the change of oxidation state. This is confirmed by a comparison of root mean square fluctuations (RMSFs) of the DNA nucleotides of the QM region in the reduced and oxidized state of each system (SI Tables and for regions 1 and 2 respectively) over the course of the QM/MM MD dynamics, which revealed small RMSFs and marginal differences between the two oxidation states.