Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.

Area of Science:

• Biophysics
• Computational Chemistry
• Materials Science

Background:

• Lipid membranes are vital for cellular functions and engineering applications.
• Atomistic simulations are computationally expensive for studying lipid membrane properties.

Purpose of the Study:

• Develop accurate and computationally efficient coarse-grained (CG) models for phosphocholine lipids.
• Ensure chemical and temperature transferability of the CG models.
• Facilitate studies of complex lipid-based systems.

Main Methods:

• Created chargeless CG beads with 2:1 or 3:1 mapping.
• Optimized force fields using particle swarm optimization and molecular dynamics simulations.
• Validated models against experimental X-ray and neutron scattering data (packing density, thickness, bending modulus).

Main Results:

• CG models accurately reproduce lipid structural features and bilayer properties.
• Models show high transferability across different lipid chain structures and polymers.
• Achieved balance between computational efficiency and predictive accuracy.

Conclusions:

• Developed transferable CG models for phosphocholine lipids, enhancing simulation efficiency.
• These models provide a robust platform for studying complex lipid mixtures and hybrid membranes.
• Mitigates computational challenges associated with atomistic simulations for membrane studies.