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. Author manuscript; available in PMC: 2009 Oct 1.
Published in final edited form as: Chemistry. 2008;14(3):786–793. doi: 10.1002/chem.200701501

Figure 2.

Figure 2

Reaction coordinate (schematic) for spontaneous base pair opening in B DNA through a 180° rotation along a major groove pathway as determined in potential of mean force calculations [911]. Characteristic opening equilibria (kop/kcl), and opening and closing rates (kop and kcl) for G:C and A:T base pairs are noted (T = 15 °C) [15,17]. The bracket denotes a population of isoenergetic out conformations that are in rapid fluctation.