Membrane remodeling from N-BAR domain interactions: insights from multi-scale simulation.

Area of Science:

• Biophysics
• Computational Biology
• Membrane Biology

Background:

• Liposome remodeling, including vesiculation and tubulation, is crucial for cellular processes.
• N-BAR domains are known to interact with lipid bilayers and influence membrane shape.
• Understanding the mechanisms of N-BAR mediated membrane remodeling is key to deciphering cellular functions.

Purpose of the Study:

• To explore liposome remodeling processes (vesiculation and tubulation) driven by N-BAR domain interactions.
• To investigate the role of spontaneous curvature fields generated by N-BAR domains in membrane remodeling.
• To connect simulation results with recent experimental observations.

Main Methods:

• Employed a multi-scale simulation approach combining atomistic molecular dynamics and mesoscopic field-theoretic simulations.
• Simulated N-BAR domain binding to the concave face of lipid bilayers.
• Analyzed spontaneous curvature fields generated by N-BAR domains.

Main Results:

• Tubulation was generated by anisotropic N-BAR spontaneous curvature fields.
• Vesiculation was observed only with isotropic N-BAR spontaneous curvature fields at high N-BAR densities.
• Simulation results provide mechanistic insights into observed liposome remodeling.

Conclusions:

• N-BAR domain spontaneous curvature anisotropy dictates membrane tubulation.
• Isotropic N-BAR curvature and high density are required for vesiculation.
• Multi-scale simulations effectively model N-BAR mediated membrane remodeling, supporting experimental data.