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. 2017 Jan 27;7:41324. doi: 10.1038/srep41324

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(A) Free energy of the flipping process for simulations on DNA duplexes without additional restraints on DNA. The regions with the central CPD damage in intra-helical conformation (near 30° along the reaction coordinate) and extra-helical (looped out) conformations are illustrated (stick representation, strands in different colors, central damage atom-color coded). (B) Calculated free energy for the flipping process with the terminal segments of the DNA restrained to B-DNA form. (C) Free energy for flipping process including restraints on terminal segments of the DNA to the repair enzyme bound form (but in the absence of the repair enzyme).