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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 7.

Figure 7

Hydrogen bond network of non-aged soman inhibited AChE active site (a) unprotonated Glu199, (b) Glu199Gln mutant and (c) the protonated Glh199 models. Shown configurations correspond to the 5 ns snapshot from atomistic MD simulation. S.S200 refers the soman modified serine residue. The labeled distances (A) are averages and standard deviations calculated along 20 ns atomistic MD simulations. W1206 in panel (a) is only stable for ~10 ns after which it moves further away from the vicinity of the active site. Hence the average reported in italics for W1206 distance is only for the first 10ns.