S Yasami Khiabani - Department of Biomedical Engineering, AmirKabir University of Technology, Tehran, Iran
H Rahimi - Molecular Medicine Department, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran
M Golkar - Molecular Parasitology Laboratory, Department of Parasitology, Pasteur Institute of Iran, Tehran, Iran
A Karkhaneh - Department of Biomedical Engineering, AmirKabir University of Technology, Tehran, Iran

Protein-functionalized nanoparticles can be used in various pharmaceutical approaches but the choice of nanoparticle size, shape, charge, linking chemistry, protein-labeling site, etc. remains challenging due to their effect on protein structure and function. Here molecular dynamics simulation was used as a functional way to predict atomistic insights into the charge of polystyrene nanoparticle and epidermal growth factor stability as a model of the nanoparticle-protein complex. Our result showed that the epidermal growth factor orientation regarding the conjugation is suitable and the RMSD analysis represents the complex stability during MD simulation

Molecular Dynamics, nanoparticle, conjugation, polystyrene, epidermal growth factor