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. Author manuscript; available in PMC: 2013 Oct 11.
Published in final edited form as: J Phys Chem B. 2012 Sep 28;116(40):12199–12207. doi: 10.1021/jp307790v

Figure 5.

Figure 5

Free energy profiles for the methyl migration step of aging reaction for the unprotonated Glu199 (red), Glu199Gln mutant (blue) and the protonated Glu199 (green) AChE models. The reaction coordinate was chosen as the difference between two bond lengths: RC = d(somanCβ…somanC5) − d(somanCα…somanC5). The total length of ab initio QM/MM MD simulations for this reaction path is 1.04 ns (Unprotonated Glu199: 20 windows * 20 ps each; Glu199Gln mutant: 17 windows * 20 ps each; protonated Glh199: 16 windows * 20 ps each).