The rapid development of nanotechnology has strongly encouraged the scientific research in the field of manufacturing, characterization and use of nanoparticles (NPs). Indeed, it has become very important to define the impact of NPs on the environment and human health in order to establish shared rules on their use. This thesis work is included in the framework of the European project NanoinformaTIX (Grant agreement n. 814426), whose objective is to apply the materials modelling techniques to advance the sustainable design of NPs. Specifically, the aim of this thesis carried out in the University of Leiden, Institute of Chemistry/Energy & Sustainability is to deepen and study the behaviour of nanoparticles in a bio-compatible medium, using computational modeling tools, which represents a convenient alternative to experimental measurements.