Tribolium Castaneum Cysteine Peptidase Structures for Computational Rescue

Modeled and simulated molecular structures of a cysteine peptidase enzyme from the red flour beetle, generated using prediction tools like RoseTTAFold2 and molecular dynamics software AMBER24. The dataset provides a worked example of using multiple sequence alignment subsampling to predict protein conformational ensembles for engineering. This reduced version lacks certain trajectory files; the full repository is approximately 410 GB and available upon request.

Use Cases

• Predict protein conformational ensembles based on the described multiple sequence alignment subsampling workflow.
• Design anti-aggregation mutations for enzymes based on the simulated thermal denaturation data.
• Rationalize acid-stable enzyme variants using the provided workflow for computational rescue.
• Analyze protein-peptide docking and cofolding interactions based on the described simulation results.

Strengths

• Includes metadata files describing simulation sampling schemes, model settings, and data processing workflows.
• The full data repository is approximately 410 GB, indicating a substantial scale of computational data.
• Provides a worked example linking predictive modeling to conventional molecular biophysics workflows.

Limitations

• This is a reduced version lacking certain PDB and XTC trajectory files, which limits reproducibility.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for specific analyses.

Provenance

Source

Austin T. Weigle via figshare, using resources from the USDA Agricultural Research Service SCINet project and AI Center of Excellence.

Collection Method

Computationally generated using prediction tools and molecular dynamics simulation software.

Freshness

Last updated 2026-05-22 15:35:02; freshness should be verified.