Molecular‐Dynamics‐Simulation‐Directed Rational Design of Nanoreceptors with Targeted Affinity. (2nd May 2019)

• Record Type: Journal Article
• Authors: Sun, Xiaohuan; Riccardi, Laura; De Biasi, Federico; Rastrelli, Federico; De Vivo, Marco; Mancin, Fabrizio
• Is Part Of: Angewandte Chemie. Volume 131:Number 23(2019)
• Page Start: 7784
• Page End: 7789
• Publication Date: 2019-05-02
• Subjects: Gold-Nanopartikel -- Molekulare Erkennung -- NMR-Sensorik -- Rationales Design; Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.201902316
• Languages: English
• ISSNs: 0044-8249

Abstract

Abstract: Here, we demonstrate the possibility of rationally designing nanoparticle receptors with targeted affinity and selectivity for specific small molecules. We used atomistic molecular‐dynamics (MD) simulations to gradually mutate and optimize the chemical structure of the molecules forming the coating monolayer of gold nanoparticles (1.7 nm gold‐core size). The MD‐directed design resulted in nanoreceptors with a 10‐fold improvement in affinity for the target analyte (salicylate) and a 100‐fold decrease of the detection limit by NMR‐chemosensing from the millimolar to the micromolar range. We could define the exact binding mode, which features prolonged contacts and deep penetration of the guest into the monolayer, as well as a distinct shape of the effective binding pockets characterized by exposed interacting points. Abstract : Von der Mutante erkannt : Molekulardynamik‐Simulationen werden genutzt, um die chemische Struktur selbstorganisierter Monolagen auf Gold‐Nanopartikeln für die selektive Bindung spezifischer kleiner Moleküle zu optimieren und zu mutieren. Experimente bestätigen eine 10‐fache Verbesserung der Bindungsaffinität sowie eine 100‐fache Verbesserung der Nachweisgrenze durch NMR‐Chemosensorik vom millimolaren zum mikromolaren Bereich.