Martini3-NMR: Protein Conformational Ensemble Data from Coarse-Grained Simulations

Martini3-NMR is an integrative framework incorporating nuclear magnetic resonance observables into coarse-grained molecular dynamics force fields. The dataset likely contains simulation results for systems involved in protein folding, oligomer disassembly, and conformational transitions of disordered regions. Mina Cullen published this 75.7 KB dataset on figshare in March 2026 under a CC-BY-NC-4.0 license.

Use Cases

• Validate coarse-grained simulation accuracy based on NMR-derived restraints mentioned in the description
• Analyze conformational landscapes for intrinsically disordered proteins based on the described framework
• Benchmark sampling efficiency for large protein systems based on the described extended time scales
• Study multiscale biomolecular processes like amyloid fibril surface transitions based on the described applications

Strengths

• Dataset is 75.7 KB, indicating a focused and manageable size for analysis.
• The approach integrates NMR chemical shifts and NOE restraints, a specific methodological strength.
• Framework demonstrated on a range of biological systems, suggesting diverse applicability.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last updated 2026-03-19 05:47:31; freshness should be verified.

Provenance

Source

figshare

Collection Method

Results from the Martini3-NMR integrative simulation framework.

Freshness

Last updated 2026-03-19 05:47:31