MM-GBSA binding free energy calculations derived from molecular dynamics simulations. The dataset is a 5.5 KB Excel file authored by Kasuni Karunarathne and last updated on June 3, 2026.
Use Cases
- Benchmark MM-GBSA methods based on molecular dynamics trajectories mentioned in the description
- Analyze binding affinity trends based on calculated free energy values
- Validate molecular dynamics simulation protocols against thermodynamic predictions
Strengths
- File size is precisely 5.5 KB, indicating a compact, focused dataset
- License is CC-BY-4.0, providing clear permissions for reuse
Limitations
- Row count is unknown, which may limit suitability assessment
- Column-level documentation is absent; field semantics must be inferred after download
Provenance
- Source
- Kasuni Karunarathne
- Freshness
- Last updated 2026-06-03 17:42:22; freshness should be verified