Molecular Docking and Dynamics Data for Chlorotoxin Analogs Binding to MMP-2

Eli Blaney published computational data on figshare in April 2026. The dataset contains results from molecular docking and dynamics simulations analyzing the binding of chlorotoxin and its peptide fragments to the MMP-2 protein. It includes calculated binding energies and stability analyses from 500 ns simulations.

Use Cases

• Analyze peptide-protein binding energies based on MMPBSA calculations mentioned in the description
• Compare docking poses from different methodologies (HPEPDOCK, HADDOCK, AlphaFold2) described in the study
• Study the relationship between non-catalytic binding and cellular migration inhibition as discussed in the research

Strengths

• Data is derived from 500 ns molecular dynamics simulations for each candidate
• Binding energies were calculated using the MMPBSA method
• Results from three distinct molecular docking platforms (HPEPDOCK, HADDOCK, AlphaFold2) are included

Limitations

• Row count is unknown, which may limit suitability assessment
• Column-level documentation is absent; field semantics must be inferred after download

Provenance

Source

figshare

Collection Method

Generated via computational molecular docking and dynamics simulations.

Time Range

Simulation data from the described study.

Freshness

Last updated 2026-04-09 17:25:52; freshness should be verified

Geography

null