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

Dataset DOI: [10.5061/dryad.r2280gbrg](https://doi.org/10.5061/dryad.r2280gbrg)

## Description of the data and file structure

This document includes processed data for the main simulation results in the paper \"Catalytic Triad-Inspired Nanozyme Catalysts for Ester Hydrolysis in Organic Solvent Mixtures\" as well as the input files and scripts required to reproduce the computational workflow and analyses.

Tarball includes README.sh with code to generate main text figures, perform data analysis, and run full independent replicates, and processed data files to reproduce main text figures.

**Labels:**

* NNZ01d: His-MAL-S-OH
* NNZ02d: His-MAL-SC6
* NNZ03d: FDM-His-MAL
* NNZ04d: FUR-His-MAL
* NNZ05: FDM-GA-MAL
* NNZ06d: His-MAL-S-PH
* NNZ08d: FDM-His-S-MAL

### Files and variables

#### File: Nanozymes.tar.gz

**Description:** Contains data and scripts to reprod..., ,