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Temporal Multiscale Approach for Nanocarrier Motion with Simultaneous Adhesion and Hydrodynamic Interactions in

R Radhakrishnan¹, B Uma, J Liu

¹Department of Bioengineering, University of Pennsylvania, Philadelphia, PA 19104.

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Summary

We developed new computational methods to simulate nanocarrier movement, considering fluid interactions and adhesion. These models accurately predict nanocarrier behavior for targeted drug delivery applications.

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Area of Science:

Computational physics
Biophysics
Nanotechnology

Background:

Understanding nanocarrier motion is crucial for targeted drug delivery.
Hydrodynamic and adhesive interactions significantly influence nanocarrier dynamics.
Accurate modeling of these interactions is computationally challenging.

Purpose of the Study:

To develop and validate computational frameworks for simulating nanocarrier motion.
To investigate the interplay of hydrodynamic and adhesive forces on nanocarriers.
To provide a platform for multiscale modeling in nanomedicine.

Main Methods:

Fluctuating hydrodynamics approach.
Hybrid fluctuating hydrodynamics and generalized Langevin dynamics.
Calculation of equilibrium distributions and velocity autocorrelation functions.
Evaluation of mean force potential for conformational sampling.

Main Results:

Validated computational methods against analytical results and Monte Carlo simulations.
Demonstrated preservation of thermal equipartition for all degrees of freedom.
Successfully resolved hydrodynamic correlations and conformational sampling.
Established agreement between simulated and analytical/simulation results.

Conclusions:

The presented frameworks offer a robust platform for multiscale modeling of nanocarrier dynamics.
These methods accurately capture hydrodynamic and microscopic interactions.
The approach is suitable for studying nanocarrier adhesion in vascular targeted drug delivery.