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• W2938169005 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." @default.
• W2938169005 created "2019-04-25" @default.
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• W2938169005 date "2019-06-03" @default.
• W2938169005 modified "2023-09-28" @default.
• W2938169005 title "Molecular‐Dynamics‐Simulation‐Directed Rational Design of Nanoreceptors with Targeted Affinity" @default.
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• W2938169005 doi "https://doi.org/10.1002/anie.201902316" @default.
• W2938169005 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30964595" @default.
• W2938169005 hasPublicationYear "2019" @default.
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