MD simulations performed on the Jun-Fos oligomer.

The simulations were performed with solvent containing Na⁺ or Na⁺ and Mg²⁺. Mg²⁺ was either free of restraints or restrained to be close (<5.5 Å) to A₂₂ and G₂₃. t_total is the total duration of the trajectories. For S1–S3, t_int is the duration of the interaction between Mg²⁺ in the major groove of A₂₂ and G₂₃. Two force field parameters for Mg²⁺ (ff for Mg²⁺) were used. N.A.: not applicable.