Figure 1.

Average values of the average three rotational base-pair step helical parameters of DDD computed from NMR-biased MD simulations. BSC0-NOE (red), BSC1-NOE (black) and BSC0_OL15-NOE (blue). The standard procedure for refinement, based on fast annealing and optimization with the default BSC0 force-field is shown in green. The rest of profiles were obtained by implementing the mild annealing procedure described in the ‘Materials and Methods’ section. Profiles are compared with the highest quality NMR structure deposited in the PDB: 1NAJ (orange dashed line). Note that capping base-pair steps were excluded from the analysis.