Computer simulation of surface-induced aggregation of ferritin

Area of Science:

• Biophysics
• Surface Science
• Computational Modeling

Background:

• Ferritin adsorption and cluster formation on solid surfaces are complex processes.
• Understanding these dynamics is crucial for applications in biomaterials and nanotechnology.
• Previous models often simplify the interactions involved.

Purpose of the Study:

• To develop and utilize a computational model for simulating transient mass-transport limited adsorption and cluster growth of ferritin.
• To investigate the influence of association, lateral interaction, and dissociation rules on ferritin aggregation.
• To compare simulation results with experimental data to understand protein layer dynamics.

Main Methods:

• A two-dimensional stochastic cellular automaton model on a hexagonal lattice was employed.
• Computer simulations incorporated variable rules for association, lateral interaction, and dissociation.
• Fractal dimensions of simulated clusters were analyzed and compared to literature values.
• Simulated aggregation patterns were compared with experimental electron micrographs of adsorbed ferritin.

Main Results:

• The model successfully simulated transient mass-transport limited adsorption and cluster growth of ferritin.
• Fractal dimensions of simulated clusters were consistent with reversible diffusion-limited aggregation.
• Neighbor-dependent association probability was shown to affect cluster distribution on the surface.
• Strong lateral cohesion and neighbor-dependent dissociation promoted the formation of low fractal dimension clusters.

Conclusions:

• Neighbor-dependent association, dissociation, and lateral interactions are key factors in the complex dynamics of adsorbed protein layers.
• The computational model provides insights into ferritin aggregation mechanisms at solid surfaces.
• Simulation results align with experimental observations, validating the model's predictive capabilities.