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. 2012 May 18;7(5):e37674. doi: 10.1371/journal.pone.0037674

Figure 1. The definition of the structural parameters for monitoring the relative orientation of AdoMet and H3K9me1 [H3K9 and H3K9(me)2] in the reactant complex.

Figure 1

The efficiency of the methyl transfer may be related to the distributions of r(CM…Nζ) and θ in the reactant complexes. θ is defined as the angle between the two vectors r 1 and r 2. Here r 1 is the direction of the lone pair of electrons on Nζ and r 2 is the vector pointing from CM to Sδ. The reaction coordinate for calculating the free energy profiles for the methyl transfers is R = r(CM…Sδ)−r(CM…Nζ).