Monolayer-protected gold nanoparticles (MPGNs) can be functionalized to produce nanodevices with unique properties and applications in fields such as nanomedicine, chemosensing, and catalysis. The molecules forming the outer coating monolayer are the main contributor to the nanoparticle’s functionality. Here, we focus on nanomaterial-based artificial enzymes called nanozymes, which have been shown to be highly stable and low-cost alternatives to natural enzymes. The recent experiments have shown ribonuclease-like activity of selected nanozymes. In this case, the efficient cleavage of RNA model substrates is facilitated by Zn<sup>2+</sup> ions on the surface of MPGNs. This two-metal-aided mechanism closely resembles that used by many metalloenzymes that process nucleic acids in cells. However, the complex, hybrid, and flexible nature of the outer coating monolayer of nanozymes has so far made it difficult to investigate the structure and dynamics of these multifunctional chemical systems, which have reached a level of complexity resembling that of proteins. Within this context, we use computational simulations integrated with experiments (e.g. kinetic and NMR measurements) to clarify the role of the dynamic rearrangement of nanozyme/substrate interface, thus achieving a better understanding of MPGN-mediated nanocatalysis.

Modeling and simulations of functionalized gold nanoparticles with phosphodiester bond cleavage activity

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.