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June 17th 2013

Free energy profiles (top) obtained by thermodynamic integration for the cyclization step in the formation of the G[8−5]C, G[8−5m]mC, and G[8−5m]T lesions (step 2 in Figure 1) and cartoon representations (bottom) for a distanced of 3.6 Å (red dashed line) associated with planarity. The two nucleobases whose atoms are displayed as balls and sticks form the QM part.