Nanocarrier-Cell Surface Adhesive and Hydrodynamic Interactions: Ligand-Receptor Bond Sensitivity Study

Area of Science:

• Multiscale modeling
• Computational fluid dynamics
• Biophysics

Background:

• Understanding nanocarrier motion is crucial for targeted drug delivery.
• Existing models often simplify complex hydrodynamic and adhesive interactions.
• Accurate simulation requires integrating fluid dynamics with particle-level interactions.

Purpose of the Study:

• To develop and validate a hybrid computational model for nanocarrier dynamics.
• To investigate the influence of hydrodynamic and receptor-ligand interactions on nanocarrier motion.
• To evaluate the potential of mean force for different binding strengths in a biological context.

Main Methods:

• Employed a hybrid approach combining fluctuating hydrodynamics and generalized Langevin dynamics.
• Utilized direct numerical simulation with an arbitrary Lagrangian-Eulerian finite element method.
• Fully resolved particle motion and surrounding fluid flow, including receptor-ligand interactions.

Main Results:

• The model accurately captures nanocarrier motion in a Newtonian fluid.
• Hydrodynamic and adhesive interactions were successfully incorporated.
• Evaluated potential of mean force showed excellent agreement with analytical solutions for varying bond constants.

Conclusions:

• The developed temporal multiscale model effectively simulates nanocarrier behavior.
• This approach provides insights into the interplay of fluid dynamics and molecular interactions.
• Findings have significant implications for the design of advanced nanocarriers for vascular drug delivery.