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      Nanoparticle-Based Receptors Mimic Protein-Ligand Recognition

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          The self-assembly of a monolayer of ligands on the surface of noble-metal nanoparticles dictates the fundamental nanoparticle's behavior and its functionality. In this combined computational-experimental study, we analyze the structure, organization, and dynamics of functionalized coating thiols in monolayer-protected gold nanoparticles (AuNPs). We explain how functionalized coating thiols self-organize through a delicate and somehow counterintuitive balance of interactions within the monolayer itself and with the solvent. We further describe how the nature and plasticity of these interactions modulate nanoparticle-based chemosensing. Importantly, we found that self-organization of coating thiols can induce the formation of binding pockets in AuNPs. These transient cavities can accommodate small molecules, mimicking protein-ligand recognition, which could explain the selectivity and sensitivity observed for different organic analytes in NMR chemosensing experiments. Thus, our findings advocate for the rational design of tailored coating groups to form specific recognition binding sites on monolayer-protected AuNPs.

          Graphical Abstract


          • Synthesis and molecular simulations of AuNPs for chemosensing
          • A rationale for the molecular recognition ability of functionalized AuNPs
          • Functionalized coating ligands form transient protein-like binding pockets
          • Toward the computational nanodesign of intelligent nanoreceptors for chemosensing

          The Bigger Picture

          The functionalization of monolayer-protected nanoparticles is at the frontier of nanotechnology, such that innovative applications are emerging in fields such as nanomedicine, chemosensing, and even catalysis. Importantly, the nanoparticle's functionality is mainly defined by the nature of the ligands forming the coating monolayer. Here, we show how the self-organization of functionalized coating ligands in monolayer-protected gold nanoparticles (AuNPs) affects their solubility and molecular recognition abilities. We found that coating ligands form transient, protein-like binding pockets in functionalized AuNPs. Thus, we reveal that nanoparticle-based chemosensing operates through a recognition process that is similar to that for protein-ligand complex formation. These findings could now herald the arrival of the computational nanodesign of intelligent nanodevices with recognition abilities toward small molecules such as drugs, metabolites, illegal drugs, and small molecular markers for cancer.


          Functionalized gold nanoparticles (AuNPs) can perform different tasks, which depend on the coating ligands that cover the metal core. By combining NMR experiments and molecular-dynamics simulations, De Vivo and colleagues reveal how different ligands can self-organize to modulate molecular recognition ability in AuNPs. Results show how the composition, organization, and plasticity of coating ligands affect the selectivity and sensitivity observed for different organic analytes in NMR chemosensing experiments. These findings offer a unique perspective for the rational design of intelligent nanodevices.

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          Most cited references 43

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          Gold nanoparticles for biology and medicine.

          Gold colloids have fascinated scientists for over a century and are now heavily utilized in chemistry, biology, engineering, and medicine. Today these materials can be synthesized reproducibly, modified with seemingly limitless chemical functional groups, and, in certain cases, characterized with atomic-level precision. This Review highlights recent advances in the synthesis, bioconjugation, and cellular uses of gold nanoconjugates. There are now many examples of highly sensitive and selective assays based upon gold nanoconjugates. In recent years, focus has turned to therapeutic possibilities for such materials. Structures which behave as gene-regulating agents, drug carriers, imaging agents, and photoresponsive therapeutics have been developed and studied in the context of cells and many debilitating diseases. These structures are not simply chosen as alternatives to molecule-based systems, but rather for their new physical and chemical properties, which confer substantive advantages in cellular and medical applications.
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            Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules. 1. Theory and range of validity

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              Alkanethiolate Gold Cluster Molecules with Core Diameters from 1.5 to 5.2 nm:  Core and Monolayer Properties as a Function of Core Size


                Author and article information

                13 July 2017
                13 July 2017
                : 3
                : 1
                : 92-109
                [1 ]Laboratory of Molecular Modeling & Drug Discovery, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy
                [2 ]Dipartimento di Scienze Chimiche, Università di Padova, Via Marzolo 1, 35131 Padova, Italy
                [3 ]IAS-5/INM-9 Computational Biomedicine Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428 Jülich, Germany
                Author notes
                []Corresponding author fabrizio.mancin@
                [∗∗ ]Corresponding author marco.devivo@

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                © 2017 The Author(s)

                This is an open access article under the CC BY-NC-ND license (



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