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. Author manuscript; available in PMC: 2020 Jan 31.
Published in final edited form as: J Am Chem Soc. 2008 Jun 25;130(29):9293–9303. doi: 10.1021/ja801727k

Figure 2.

Figure 2.

Distances collected from MD simulation supporting (A) the direct proton transfer (d3) from Lys47 and (B) for the water-mediated proton transfer route with dual transfers (d5 and d6), both over 3000 ps. Distances (Å) are the separation between heteroatom and hydrogen.