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Computational simulations and models enable development of NMs with optimal characteristics and provide a deeper knowledge of NM interaction with biosystems. This review highlights the biomedical significance of the multifunctional NMs particularly those applied for the development of 2-D or 3-D BMs for a variety of applications including the site-specific delivery of therapeutics. The powerful impacts of the computational techniques on the design process of NMs, quantitation and prediction of protein corona formation, risk assessment, a