Benchmark of Free Energy Methods for Photoswitchable GPCR Antagonist Binding

A benchmark dataset from figshare, authored by Mohammad Khavani and last updated in April 2026, for evaluating computational free-energy methods. It focuses on predicting the light-responsive binding affinities of photoswitchable antagonists targeting beta-adrenergic receptors, a class of G protein-coupled receptors (GPCRs). The work compares methods like thermodynamic integration and umbrella sampling against experimental data.

Use Cases

• Benchmarking free-energy calculation methods based on the comparison of thermodynamic integration, umbrella sampling, metadynamics, and end-point methods described.
• Analyzing substituent and chirality effects on binding affinity based on the computational evaluation mentioned.
• Studying protein-ligand interactions in membrane receptors based on the described analysis of interactions stabilizing specific isomers.
• Validating computational frameworks for GPCR photopharmacology based on the described benchmark study.

Strengths

• Dataset size is 20.3 MB, indicating a contained, downloadable package.
• License is CC-BY-NC-4.0, specifying clear non-commercial reuse terms.
• Last updated date is explicitly provided: 2026-04-14 17:40:48.

Limitations

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

Provenance

Source

figshare

Collection Method

Computational simulations and benchmark study, likely from molecular dynamics and free-energy calculations.

Time Range

Benchmark study date not specified; dataset last updated April 2026.

Freshness

Last updated 2026-04-14 17:40:48; freshness should be verified.

Geography

Spatial coverage is not applicable for this computational chemistry dataset.