Molecular Dynamics Data on Lipid Bilayer Phase Transitions Under Pressure

11.9 MB of simulation data from all-atom molecular dynamics studies of model membranes composed of DMPC and Δ9-cis-PC lipids. The dataset, created by Yanna Gautier and last updated in March 2026, captures system properties across a pressure range of 1–2000 bar and a temperature range of 288–308 K. It includes metrics like area per lipid, bilayer thickness, and acyl-chain gauche fractions as phase markers.

Use Cases

• Validate the CHARMM36 force field's accuracy based on simulated phase transition boundaries.
• Analyze the relationship between lipid unsaturation and membrane fluidity based on the comparison between DMPC and Δ9-cis-PC.
• Identify robust phase markers by comparing metrics like area per lipid, bilayer thickness, and gauche fractions.
• Study the phenomenon of interdigitation in gel phases and its impact on standard order parameters.
• Investigate finite-size effects on phase transitions and membrane structure as discussed in the description.

Strengths

• Simulated phase transitions for DMPC fall within 5–10 K and 100–300 bar of experimental values, indicating high fidelity.
• Covers a defined experimental range of 288–308 K and 1–2000 bar for systematic comparison.
• Includes proposed novel metrics, such as one to quantify interdigitation, and a split-phase simulation protocol to address hysteresis.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale analysis.
• The dataset is relatively small at 11.9 MB, potentially limiting the scope of analysis.

Provenance

Source

figshare, author Yanna Gautier.

Collection Method

Generated via all-atom molecular dynamics simulations using the CHARMM36 force field.

Time Range

Simulation data covers the studied conditions but does not specify a calendar date range for collection.

Freshness

Last updated 2026-03-18 02:14:01; freshness should be verified.