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. Author manuscript; available in PMC: 2016 Apr 19.
Published in final edited form as: Phys Chem Chem Phys. 2014 Jul 28;16(28):14368–14377. doi: 10.1039/c4cp00908h

Figure 5.

Figure 5

DFTB/MM simulations99,101 suggested that transition states of different nature are stabilized in a single enzyme active site. Stabilization provided by water molecules accessible to the active site were shown to play a major role in such “catalytic plasticity”.