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. Author manuscript; available in PMC: 2012 Apr 27.
Published in final edited form as: J Am Chem Soc. 2011 Apr 1;133(16):6110–6113. doi: 10.1021/ja111104p

Figure 2.

Figure 2

The free energy profile for the proton transfer from SAHA to His142. The distance between H142:N and SAHA:H (dN-H) was chosen as the reaction coordinate. The statistical error is estimated by averaging the free energy difference between 5~15ps and 15~25ps.