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Adam Pecina, Laura Riccardi, Paolo Scrimin, Fabrizio Mancin and Marco De Vivo (Istituto Italiano di Tecnologia, Via Morego 30, Genova, Italy and Università di Padova, Padova, Italy)
Gold nanoparticles (AuNPs) passivated with organic molecules can be functionalized to produce nanodevices with unique properties and applications, e.g. in pollutant removal, chemosensing, theragnostics and even catalysis. The AuNPs with intrinsic enzyme-like capabilities, so-called nanozymes, mimic an enzyme catalytic site by placing together several functions supposed to cooperate in the catalytic process. For instance, we have reported that 1.6 nm diameter gold cores coated with a monolayer of thiols bearing Zn(II)-chelating 1,4,7-triazacyclonane (TACN) moiety are among the most efficient catalysts for the phosphodiester bond cleavage. The nanocatalysis is always facilitated by catalytic Zn(II) ions on the surface of AuNPs, that is reminiscent of metal-dependent nucleases. However, the fundamental nanozyme’s behaviour at the level of the outer coating monolayer remains poorly understood. Here, we used µs-long atomistic simulations, flanked with NMR experiments, to further dissect the mechanistic origins of the catalytic power of nanonucleases.