Molecular Docking and Dynamics Results for MMP-2 and Chlorotoxin Analogs

Eli Blaney published this dataset on figshare in April 2026. It contains results from computational studies on the binding of chlorotoxin and its fragments to the matrix metalloproteinase-2 (MMP-2) protein. The data includes binding poses and energies calculated using HPEPDOCK, HADDOCK, AlphaFold2, and 500 ns molecular dynamics simulations with MMPBSA analysis.

Use Cases

• Analyze consensus binding regions on MMP-2 based on results from three molecular docking methodologies.
• Compare binding energies of chlorotoxin and its C-terminal fragments to MMP-2 using MMPBSA calculations.
• Study the relationship between non-catalytic binding and inhibition of glioblastoma cellular migration.
• Investigate configurational entropy and root-mean-square deviation of peptide-protein complexes from molecular dynamics simulations.

Strengths

• Data is derived from 500 ns molecular dynamics simulations, providing detailed temporal interaction data.
• Binding analyses were performed using three distinct molecular docking platforms (HPEPDOCK, HADDOCK, AlphaFold2) for cross-validation.
• Dataset is openly available under a CC-BY-4.0 license.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small at 5.5 KB, indicating limited scope and likely summary-level results.

Provenance

Source

figshare

Collection Method

Data generated via molecular docking and molecular dynamics simulations.

Time Range

Simulation results from a specific computational study; no explicit temporal coverage for real-world events.

Freshness

Last updated 2026-04-09 17:26:08; freshness should be verified.

Geography

No explicit geographic coverage; the study is computational in nature.