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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 9. Protonated Glh199 model.

Figure 9

Illustration of key structures along hydration step of the aging reaction. S.S200 is the soman modified serine residue. The distances (A) are averages and standard deviations calculated along the last 15 ps of 20 ps QM/MM MD simulations.