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. Author manuscript; available in PMC: 2007 Mar 2.
Published in final edited form as: J Chem Phys. 2006 May 28;124(20):204510. doi: 10.1063/1.2198820

FIG. 2.

FIG. 2

W4 proton-oxygen (dH4-O4) and W9 proton-nitrogen (dH9-N) distances as a function of time in the nonperturbed system (Q=0); desolvation of the excess proton occurs at tD while protonation of the imidazole ring occurs at tT(total PT time); only the first 1.8 ps of simulation are shown.