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. Author manuscript; available in PMC: 2012 Jun 15.
Published in final edited form as: J Am Chem Soc. 2011 May 24;133(23):8934–8941. doi: 10.1021/ja200173a

Figure 4.

Figure 4

2D free energy surface and reaction strings for the complete catalytic reaction with a protonated Asp132, obtained by projection onto coordinates Qe=ET probing bond formation and breaking, and Qp=(PT1a+PT1b)/2+PT2 probing PT steps. The black curve shows the initial string; the blue and purple curves show the converged strings for the entire reaction and for the final step, respectively. The inset shows a schematic of the active site coordination.