Simulation of the formation of clusters of bioconjugated FeO nanoparticles after their specific interaction with a biomarker

Abstract

In this work, we have built a computational model to perform a comprehensive study of the formation of clusters of nanoparticles functionalized with a ligand which interacts specifically with a biomarker. In our model the interaction between the nanoparticles and the biomarkers is always mediated by the ligands and the only interaction between the nanoparticles is a Lennard-Jonnes force that prevents them from overlapping. The influence of the concentration of nanoparticles and biomarkers and the number of ligands per nanoparticle in the mean size, compactness, and dispersion of sizes of the clusters has been studied using several combinations of parameters. The results have been compared with experimental measures to check the validity of our model and we have found out in which ranges of parameters our model is valid and in which ranges there are non-negligible interactions that we are not considering