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The affinity is high enough to compete with structured proteins, but the catalytic activity of the metal centre is often out of control and, therefore, potentially dangerous for cells. An example is a single copper ion interacting with the amyloid\u2010\u03b2 (A\u03b2) peptide and triplet dioxygen, an interaction that is fundamental in producing reactive oxygen species in neurodegeneration. High\u2010throughput modelling of the Cu\u2010A\u03b2\u2010O<jats:sub>2<\/jats:sub> system was performed with the aim of providing a tool to dissect the structural features that characterise dangerous Cu\u2010based catalysts in neurodegeneration. This study showed that the production of superoxide is a process with low\u2010energy intermediate species, once a small population of high\u2010energy Cu<jats:sup>I<\/jats:sup>\u2010A\u03b2 complex is formed. This population is enhanced when Cu bridges two different peptides in 1:1 Cu:A\u03b2 dimers. Despite the bias for high\u2010energy reduced reactant species, the reduction of Cu<jats:sup>II<\/jats:sup>\u2010A\u03b2 product by superoxide can also occur, in addition to that by ascorbate, because the structural disorder produces a small population of oxidant species characterised by unstable Cu<jats:sup>II<\/jats:sup> coordination, coexisting with the most abundant reductant species, characterised by stable Cu<jats:sup>II<\/jats:sup> coordination.<\/jats:p>","DOI":"10.1002\/chem.201704654","type":"journal-article","created":{"date-parts":[[2017,12,18]],"date-time":"2017-12-18T08:29:29Z","timestamp":1513585769000},"page":"5259-5270","source":"Crossref","is-referenced-by-count":14,"title":["Towards High\u2010Throughput Modelling of Copper Reactivity Induced by Structural Disorder in Amyloid Peptides"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8619-4867","authenticated-orcid":false,"given":"Giovanni","family":"La\u2005Penna","sequence":"first","affiliation":[{"name":"National Research Council (CNR) Institute for Chemistry of Organometallic Compounds (ICCOM)  via Madonna del Piano 10 50019 Sesto Fiorentino, Firenze Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7021-7916","authenticated-orcid":false,"given":"Mai Suan","family":"Li","sequence":"additional","affiliation":[{"name":"Polish Academy of Sciences Institute of Physics  al. 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