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. Author manuscript; available in PMC: 2012 Apr 14.
Published in final edited form as: J Phys Chem B. 2011 Mar 18;115(14):3848–3859. doi: 10.1021/jp107722z

Figure 3.

Figure 3

Free energy surface for lengthening the C5-C5′ bond of the thymine CPD anion in water. The solid curve was obtained from ~ 4–5ps trajectories in each umbrella sampling window, the dashed curve from trajectories at least double in length.