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. Author manuscript; available in PMC: 2015 Sep 1.
Published in final edited form as: Wiley Interdiscip Rev Comput Mol Sci. 2014 September/October;4(5):422–435. doi: 10.1002/wcms.1180

Figure 2.

Figure 2

Reaction coordinates, RNH – RCH and RNO, used to locate stationary points from free-energy maps obtained via PMF simulations for the Kemp elimination of benzisoxazole using piperidine. Illustrated structure corresponds to the transition state computed from QM/MM calculations.