DirAB Molecular Dynamics Simulations of Urinary Bacterial Steroid Enzymes

102.3 MB of molecular dynamics simulation files for DirA and DirB enzymes from urinary bacteria. The dataset includes COOR, PSF, PDB, DS_STORE, and CONF files, published by Taojun Wang on figshare under CC-BY-4.0 license. The simulations explore the catalytic mechanisms of enzymes linked to androgen generation in the human urinary microbiome.

Use Cases

• Analyze protein-ligand interactions based on predicted catalytic mechanisms and binding pocket geometries.
• Validate structural predictions of steroid-metabolizing enzymes based on molecular dynamics trajectories.
• Compare enzyme homologs across bacterial species based on phylogenetic analysis mentioned in the description.
• Study the role of urinary tract commensals in host endocrine physiology based on the identified dir pathway genes.

Strengths

• 102.3 MB of simulation data provides substantial detail for structural analysis.
• Files include multiple standard formats (COOR, PSF, PDB) for compatibility with various molecular dynamics software.

Limitations

• Row count and column-level documentation are unknown, limiting suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Molecular dynamics simulations based on structural predictions of DirA and DirB enzymes.

Freshness

Last updated 2026-05-05 04:16:14; freshness should be verified.