Simulation data and scripts from: Catalytic triad-inspired nanozyme catalysts for ester hydrolysis in organic solvent mixtures

We synthesized a series of molecular nanozyme catalysts containing
functional groups (imidazole, carboxylic acid, and hydroxyl groups)
inspired by the catalytic triad found in natural serine hydrolases.
Different structural features were incorporated using two distinct
synthesis routes to investigate the influence of interactions beyond the
active site on catalytic activity in designing molecular nanozymes.
Molecular dynamics simulations suggest that nanozyme activity is affected
by structural features that influence nanozyme hydrophilicity and the
organization of the local solvent environment. The most active nanozyme
showed activity comparable to the enzyme α-chymotrypsin for the hydrolysis
of a model ester (4-nitrophenyl 4-hydroxybenzoate) in a 95:5 (v/v %)
water/acetonitrile mixture at ambient temperature. Increasing the
temperature and organic solvent content decreases the activity of
α-chymotrypsin while enhancing the activity of the nanozymes. The
nanozymes can be immobilized on supported metal nanoparticles using a
dithiol self-assembled monolayer, which facilitates their removal from the
post-reaction solution. These results demonstrate the potential in
creating solvent-tolerant bio-inspired catalysts, thereby combining the
advantages of biocatalysts and chemical catalysts as next-generation
industrial catalysts.