Probing wrapping dynamics of spherical nanoparticles by 3D vesicles using force-based simulations.

Area of Science:

• Biophysics
• Nanotechnology
• Cell Biology

Background:

• Nanoparticles in the environment can harm organisms.
• Understanding nanoparticle-cell membrane interactions is vital for risk assessment.
• The dynamics of nanoparticle wrapping by vesicles are not fully understood.

Purpose of the Study:

• To investigate nanoparticle-vesicle interaction dynamics.
• To quantitatively understand vesicle deformation caused by large nanoparticles.
• To explore the role of particle positioning and wrapping in these interactions.

Main Methods:

• Developed a force-based, continuum-scale model using triangulated mesh and discrete differential geometry.
• Calculated forces from membrane bending and particle adhesion energies.
• Simulated interactions between spherical/nonspherical vesicles and nanospheres.

Main Results:

• Quantified energy landscapes for different nanoparticle wrapping fractions.
• Demonstrated that initial particle position and interaction sequence determine final vesicle-particle complex shapes.
• Revealed the critical role of nanoparticle positioning and wrapping fractions.

Conclusions:

• Initial conditions significantly impact nanoparticle-vesicle interaction outcomes.
• Findings provide crucial insights into the dynamics of particle-vesicle interactions.
• Highlights the importance of nanoparticle positioning for biological impact assessment.