Dynamic density functional theory of protein adsorption on polymer-coated nanoparticles

TL;DR

This paper develops a Dynamic Density Functional Theory model to describe the kinetics of protein adsorption on charged polymer-coated nanoparticles, validated with experimental data and capable of multi-component system analysis.

Contribution

It introduces a novel DDFT-based model for protein adsorption kinetics on core-shell nanoparticles, extending previous thermodynamic models to include dynamic behavior.

Findings

Model accurately predicts Lysozyme adsorption dynamics.

Systematic analysis of parameters affecting adsorption.

Model applicable to multi-component protein systems.

Abstract

We present a theoretical model for the description of the adsorption kinetics of globular proteins onto charged core-shell microgel particles based on Dynamic Density Functional Theory (DDFT). This model builds on a previous description of protein adsorption thermodynamics [Yigit \textit{et al}, Langmuir 28 (2012)], shown to well interpret the available calorimetric experimental data of binding isotherms. In practice, a spatially-dependent free-energy functional including the same physical interactions is built, and used to study the kinetics via a generalised diffusion equation. To test this model, we apply it to the case study of Lysozyme adsorption on PNIPAM coated nanoparticles, and show that the dynamics obtained within DDFT is consistent with that extrapolated from experiments. We also perform a systematic study of the effect of various parameters in our model, and investigate the loading dynamics as a function of proteins' valence and hydrophobic adsorption energy, as well as their concentration and that of the nanoparticles. Although we concentrated here on the case of adsorption for a single protein type, the model's generality allows to study multi-component system, providing a reliable instrument for future studies of competitive and cooperative adsorption effects often encountered in protein adsorption experiments.