MM/PBSA Binding Free Energy Calculations for Baicalein-Protein Interactions

A 9.5 KB dataset containing MM/PBSA binding free energy values for baicalein-protein complexes, measured in KJ mol⁻¹. The data was authored by Guoqiang Bian and is available under a CC-BY-4.0 license. It was last updated on 2026-05-18.

Use Cases

• Compare binding affinities of baicalein across different protein targets based on the provided energy values.
• Validate or benchmark molecular docking and simulation protocols using the MM/PBSA results.
• Screen for potential high-affinity protein targets for baicalein based on the calculated binding free energies.

Strengths

• The dataset is openly licensed under CC-BY-4.0, allowing for broad reuse.
• The file size is 9.5 KB, indicating a focused and manageable dataset for quick analysis.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Freshness

Last updated 2026-05-18 17:31:24; freshness should be verified.