CAA9318664.1 HAMP5: Molecular Dynamics PDB Snapshots at 250 K

Stanislaw Dunin-Horkawicz published a 25.9 MB dataset on figshare in May 2026. The collection contains PDB-format structural snapshots from molecular dynamics simulations of the HAMP5 domain from the CAA9318664.1 poly-HAMP array. It includes isolated and array-derived AlphaFold2 models simulated at 250 K in three independent replicates, along with aligned multi-model PDB files and a metadata manifest.

Use Cases

• Analyzing helical rotation dynamics based on the described N- and C-terminal HAMP helix residue ranges (217–227 and 244–254).
• Comparing conformational ensembles between isolated and array-derived HAMP5 models mentioned in the description.
• Validating or refining AlphaFold2 predictions using the provided molecular dynamics simulation trajectories.
• Studying poly-HAMP array interactions using the assembled multi-model PDB files.

Strengths

• Includes three independent simulation replicates, which may improve statistical confidence.
• Provides both isolated and array-derived model snapshots for comparative analysis.
• Contains aligned multi-model PDB files assembled from the snapshot series for easier ensemble analysis.
• Includes a manifest file with metadata for tracking file provenance.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for specific modeling tasks.
• The PDB files retain differing residue numbering between isolated and array-derived models, requiring careful mapping.

Provenance

Source

figshare

Collection Method

Molecular dynamics simulations of AlphaFold2 models.

Time Range

Simulations conducted at 250 K.

Freshness

Last updated 2026-05-10 12:50:04; freshness should be verified.

Geography

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