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MD simulations performed on the Jun-Fos oligomer.

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posted on 20.02.2013, 02:09 by Marc Guéroult, Olivier Boittin, Oliver Mauffret, Catherine Etchebest, Brigitte Hartmann

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. ttotal is the total duration of the trajectories. For S1–S3, tint 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.


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