Fig. 5: Theoretical mechanism for the MOF-catalyzed glycosyl hydrolysis.
From: Hydrolase–like catalysis and structural resolution of natural products by a metal–organic framework
a The best docked pose selected on the basis of the applied geometrical and energetic filters. The studied catalytic mechanisms (b) followed in the hydrolysis reaction of 11 by MOF 2 and related PES (c) calculated at B3LYP-D3/6-311 + G(2d,2p)|UFF//B3LYP/6-31G(d)|UFF level of theory.
