Modeling of nanoparticle coatings for medical applications

TL;DR

This study models PEG-coated gold nanoparticles using molecular dynamics to understand how coating structure affects water penetration, informing their use in cancer treatment as radiosensitizers.

Contribution

It provides detailed insights into the relationship between PEG ligand density, coating thickness, and water penetration on gold nanoparticles.

Findings

Coating thickness is weakly dependent on ligand density.

Lower ligand numbers increase water penetration.

Molecular dynamics effectively models nanoparticle coatings.

Abstract

Gold nanoparticles (AuNPs) have been shown to possess properties beneficial for the treatment of cancerous tumors by acting as radiosensitizers for both photon and ion radiation. Blood circulation time is usually increased by coating the AuNPs with poly(ethylene glycol) (PEG) ligands. The effectiveness of the PEG coating, however, depends on both the ligand surface density and length of the PEG molecules, making it important to understand the structure of the coating. In this paper the thickness, ligand surface density, and density of the PEG coating is studied with classical molecular dynamics using the software package MBN Explorer. AuNPs consisting of 135 atoms (approximately 1.4 nm diameter) in a water medium have been studied with the number of PEG ligands varying between 32 and 60. We find that the thickness of the coating is only weakly dependent on the surface ligand density and that the degree of water penetration increased when there is a smaller number of attached ligands.