Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse-Grained Model: Micelles, Bicelles, and Reverse...

Area of Science:

• Computational Chemistry
• Materials Science
• Biophysics

Background:

• The ELBA force field, initially for lipids, uses a simplified water model and multi-site mapping for other molecules.
• Investigating self-assembly of complex lipid structures requires accurate and efficient simulation methods.

Purpose of the Study:

• To adapt and validate the ELBA coarse-grained force field for simulating various lipid self-assembly systems.
• To develop new force field parameters for cyclohexane and dodecane interactions to improve simulation accuracy.

Main Methods:

• Coarse-grained molecular dynamics (MD) simulations using the ELBA force field.
• Parameterization of Lennard-Jones interactions for cyclohexane, dodecane, and their cross-interactions via simplex algorithm.
• Analysis of simulated structures for shape, size, volume, surface area, and aggregation number.

Main Results:

• New ELBA parameters showed good agreement with experimental data for density, self-diffusion, surface tension, and excess volume.
• Simulations accurately reproduced the size, volume, and surface area of DPC micelles, DPPC/DHPC bicelles, and DPPC reverse micelles.
• ELBA correctly predicted the rodlike shape of DPPC reverse micelles, contrasting with literature all-atom predictions.

Conclusions:

• The enhanced ELBA force field is suitable for simulating lipid self-assembly processes, including complex micelle and bicelle structures.
• The new parameters improve the force field's ability to predict structural properties, particularly the shape of reverse micelles.
• ELBA offers a computationally efficient alternative for studying lipid self-assembly with improved structural accuracy.