Energy-Minimised Ligand Structures in PDB Format

A 9.9 KB ZIP file contains ligand structures processed with the Universal Force Field (UFF) energy minimisation method. The dataset was authored by Kasuni Karunarathne and is licensed under CC-BY-4.0. It was last updated on June 3, 2026.

Use Cases

• Validate molecular docking poses based on energy-minimised ligand structures.
• Benchmark force field performance based on the Universal Force Field (UFF) method.
• Generate starting geometries for molecular dynamics simulations based on pre-minimised structures.
• Teach computational chemistry concepts based on prepared PDB ligand examples.

Strengths

• The dataset is openly licensed under CC-BY-4.0.
• The specific energy minimisation method (Universal Force Field) is clearly stated.
• The file format (PDB) is a standard for molecular structures.

Limitations

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

Provenance

Source

Kasuni Karunarathne

Collection Method

Energy minimisation using the Universal Force Field (UFF).

Freshness

Last updated 2026-06-03 17:42:02; freshness should be verified.