Simulation Data for Catalytic Triad-Inspired Nanozymes in Ester Hydrolysis

Simulation data and scripts from a study on synthetic nanozyme catalysts designed to mimic natural serine hydrolases. The dataset, authored by Hoya Ihara and last updated in May 2026, includes results from molecular dynamics simulations investigating how structural features influence catalytic activity in organic solvent mixtures. The most active nanozyme showed activity comparable to the enzyme α-chymotrypsin for hydrolyzing a model ester.

Use Cases

• Training models to predict nanozyme activity based on structural features and hydrophilicity mentioned in the description
• Comparing the solvent tolerance of synthetic nanozymes versus natural enzymes like α-chymotrypsin
• Analyzing the effect of temperature and organic solvent content on catalytic performance
• Studying immobilization strategies for catalysts using dithiol self-assembled monolayers

Strengths

• Includes molecular dynamics simulation data for a series of synthesized nanozymes.
• Compares nanozyme activity directly to the enzyme α-chymotrypsin for a specific model ester.
• Data covers performance under varying conditions of temperature and organic solvent content (e.g., 95:5 water/acetonitrile).

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset size is listed as 0.0 B, indicating a very limited scope or potential metadata issue.

Provenance

Source

figshare

Collection Method

Data generated from molecular dynamics simulations and experimental synthesis of nanozyme catalysts.

Freshness

Last updated 2026-05-22 06:36:04; freshness should be verified.