Coarse-grained model of adsorption of blood plasma proteins onto nanoparticles

TL;DR

This paper introduces a coarse-grained model to predict how blood plasma proteins interact with nanoparticles, including their binding energies and orientations, aiding in understanding nanoparticle-protein corona formation.

Contribution

The paper presents a novel coarse-grained modeling approach that accurately predicts protein adsorption energies and orientations on nanoparticles of various sizes and surface properties.

Findings

Model accurately predicts protein binding affinities.

Predicted rankings match experimental data.

Method can forecast protein corona composition.

Abstract

We present a coarse-grained model for evaluation of interactions of globular proteins with nanoparticles. The protein molecules are represented by one bead per aminoacid and the nanoparticle by a homogeneous sphere that interacts with the aminoacids via a central force that depends on the nanoparticle size. The proposed methodology is used to predict the adsorption energies for six common human blood plasma proteins on hydrophobic charged or neutral nanoparticles of different sizes as well as the preferred orientation of the molecules upon adsorption. Our approach allows one to rank the proteins by their binding affinity to the nanoparticle, which can be used for predicting the composition of the NP-protein corona. The predicted ranking is in good agreement with known experimental data for protein adsorption on surfaces.