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

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Chu et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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(A) A representative active-site structure along with the average values of some structural parameters of the reactant complex for the first methyl transfer. (B) Left: the two-dimensional plot of r(C_M…N_ζ) and θ distributions of the reactant complex for the first methyl transfer; Middle: the free-energy change as a function of r(C_M…N_ξ) obtained from the distributions; Right: the free-energy change as a function of θ obtained from the distributions. (C) The structure of the reactant complex for the second methyl transfer. (D) Left: the two-dimensional plot of r(C_M…N_ζ) and θ distributions of the reactant complex for the second methyl transfer; Middle: the free-energy change as a function of r(C_M…N_ξ) obtained from the distributions; Right: the free-energy change as a function of θ obtained from the distributions. (E) The structure near the transition state for the first methyl transfer. (F) The structure near the transition state for the second methyl transfer.