Bioinspired vesicles encompassing two-tail phospholipids: self-assembly and phase segregation via implicit solvent...

Area of Science:

• Biomolecular simulations
• Materials science
• Physical chemistry

Background:

• Phospholipid molecules self-assemble into bilayers, forming vesicles.
• Understanding vesicle formation is crucial for biomaterial design.
• Coarse-grained models simplify complex molecular interactions.

Purpose of the Study:

• To simulate the self-assembly of single and binary phospholipid vesicles.
• To investigate the influence of temperature on vesicle properties.
• To explore phase segregation in binary lipid vesicles.

Main Methods:

• Implicit solvent molecular dynamics simulations.
• Utilizing a reduced coarse-grained model for phospholipid molecules.
• Measuring bilayer thickness and phase segregation behavior.

Main Results:

• Stable single and binary vesicles were successfully simulated.
• Simulated bilayer thickness aligns with experimental data.
• Temperature affects single-component vesicle properties consistently with experiments.
• Tail group differences in binary vesicles tune phase segregation.
• Scaling exponents for phase-segregated systems match theoretical predictions.

Conclusions:

• Molecular dynamics simulations can accurately model phospholipid vesicle self-assembly.
• Tail group properties are key for controlling phase segregation in binary vesicles.
• Results support the design of responsive biomaterials for drug delivery, sensing, and imaging.