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. Author manuscript; available in PMC: 2013 Sep 25.
Published in final edited form as: J Phys Org Chem. 2010 Feb 19;23(4):357–369. doi: 10.1002/poc.1678

Figure 5.

Figure 5

(a) E53–H115, (b) H115–H134, and (c) D269–H285 hydrogen-bonding distances over 20 ns of molecular dynamics simulations. The H115 hydrogen bonds have over 90% occupancy over the terminal 10 ns, while the D269–H285 bond is more fluxional.