MD Simulations of PC/PS Lipid Bilayers with Calcium Chloride, 200 Nanoseconds

200 nanoseconds of molecular dynamics simulation data for a mixed lipid bilayer system. The dataset contains trajectories for 150 POPC and 150 POPS lipids, totaling 71,655 atoms, simulated using Gromacs and the CHARMM36 force field. It was produced by Jesper J. Madsen at the University of Chicago as part of the NMRLipids IV project.

Use Cases

• Analyzing lipid-lipid interactions based on the mixture of POPC and POPS lipids.
• Studying calcium ion binding and distribution based on the presence of CaCl2.
• Validating molecular dynamics force fields based on the CHARMM36 simulation parameters.
• Investigating membrane structural properties based on the 200-nanosecond simulation trajectory.

Strengths

• Contains data for a precisely defined system of 150 POPC and 150 POPS lipids.
• Simulation was performed for a substantial 200-nanosecond duration.
• Uses a well-regarded CHARMM36 force field for molecular dynamics accuracy.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

University of Chicago

Collection Method

Molecular dynamics simulation using Gromacs software.