Micelle Maker

Micelle Maker generates equilibrated micelle models for use as inputs in molecular dynamics simulations.

Key Features:

• Broad lipid coverage: Supports 25 different lipid types, including 24 glycolipids.
• Error checking and initial placement: Incorporates error-checking routines to prevent steric clashes during initial placement of lipids into micelle geometries.
• Equilibration with AMBER's GLYCAM library: Uses the GLYCAM library within the AMBER suite to produce minimized or equilibrated micelle structures.
• Simulation-package compatibility: Produces micelle structures that can serve as starting points for simulations with any force field or simulation package.
• Extensive validation: Stability was assessed by validation simulations totaling 12 microseconds across eight different micelle models.

Scientific Applications:

• Lipid interaction studies: Provides equilibrated micelle models for molecular dynamics studies of lipid–lipid and lipid–solute interactions.
• Membrane dynamics and delivery research: Supplies starting structures for simulations probing membrane dynamics and micelle-mediated drug delivery mechanisms.
• Stability assessment: Enables computational evaluation of micelle structural stability across extended simulation timescales.

Methodology:

Lipids are placed into spherical geometries that mimic natural micelles with error-checking routines to avoid clashes, followed by minimization/equilibration using AMBER's GLYCAM library.