Metal cations such as Cu2+ have been shown to induce amyloid aggregation and formation of reactive oxygen species. Elucidation of the structural features of Cu2+−Aβ is thus, essential to understand their role in the aggregation of Aβ, formation of ROS and to rationally design new chelators with potential therapeutic applications. Present contribution reviews our computational studies in this field. First, computational strategies used to determine three dimensional structures for Cu2+Aβ(1-16) and the redox properties of these complexes will be discussed and second, we will summarize our recent studies on Cu2+ chelators.