Molecular Dynamics Simulation Data for Drp1 Protein and Ligand Complexes

GROMACS molecular dynamics simulation files from a study on allosteric modulation of the Drp1 protein by natural antioxidants. The dataset includes .mdp, .tpr, .top, and .gro files for simulated complexes. It was authored by Bhavya S G and last updated on 2026-05-22.

Use Cases

• Reproduce molecular dynamics simulations based on the provided GROMACS configuration and topology files.
• Analyze protein-ligand interaction dynamics for the Drp1 protein mentioned in the description.
• Validate computational models of allosteric modulation using the provided simulation trajectories.
• Benchmark simulation protocols for studying natural antioxidants as described.

Strengths

• Files are provided in the standard GROMACS format (.mdp, .tpr, .top, .gro), which is widely used in the field.
• Dataset is licensed under CC-BY-4.0, permitting reuse with attribution.
• The 26.6 MB size suggests the core simulation files are included and directly accessible.

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

Molecular dynamics simulations performed with GROMACS software.

Freshness

Last updated 2026-05-22 05:46:45; freshness should be verified.