Molecular Dynamics Trajectories of Liver Pyruvate Kinase Allosteric Pathways

Multimicrosecond molecular dynamics simulations reveal how alanine rewires communication pathways established during fructose bisphosphate activation of human liver pyruvate kinase. Jacques Kumutima published this 32.7 MB dataset on figshare in May 2026. The data likely contains residue–residue contact matrices and network path maps derived from the simulations.

Use Cases

• Analyze residue–residue contact changes based on ligand binding states mentioned in the description
• Map communication pathways between allosteric and active sites based on network/path mapping results
• Identify key conduit residues for experimental testing based on high path degeneracy hubs
• Test mechanistic models of allosteric inhibition based on contact network rerouting

Strengths

• 32.7 MB of simulation-derived data
• Analysis includes multimicrosecond molecular dynamics trajectories
• Results support concrete hypotheses for modulating enzyme activity

Limitations

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

Provenance

Source

Jacques Kumutima

Collection Method

Combined multimicrosecond molecular dynamics with residue–residue contact analysis and network/path mapping

Freshness

Last updated 2026-05-26 11:36:18