Multiscale modelling of bionano interface

TL;DR

This paper introduces a multiscale modeling approach combining coarse-grained and atomistic simulations to study nanoparticle-protein interactions with lipid bilayers, enabling efficient and validated predictions of adsorption energies and orientations.

Contribution

It develops a novel multiscale methodology for simulating nanoparticle-protein interactions with lipid membranes, validated against atomistic simulations.

Findings

CG model accurately predicts protein adsorption energies

NP radius influences adsorption energetics

Method validated against full atomistic simulations

Abstract

In this work we describe a set of Coarse-grained (CG) tools that allow to simulate the uptake of the nanoparticles (NPs) coated with proteins by a lipid bilayer. We describe a CG model to calculate the adsorption energies and the most favorable adsorption orientations of proteins onto a hydrophobic NP. The proposed method is then used to calculate the adsorption energies of two common proteins in human blood onto neutral and negative charged NPs. We also report the effect of the NP radius on the adsorption energies and validate the proposed methodology against full atomistic simulations. We also describe a methodology in which full atomistic simulations of a lipid bilayer and various lipid-cholesterol mixtures are used for the extraction of CG pair potentials. We also compare and validate the predictions of simulations at molecular and CG level. Finally, we present a CG simulation of the interaction a bare NP and of a NP-protein complex with a lipid bilayer.