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Published on: January 16, 2016
Mechanistic insights into water-stabilized dye-neurotransmitter intermolecular complexes in zeolite channels
Cristiano Invernizzi1, Laura M Grimm2, Frank Biedermann2
1Department of Science and High Technology, Insubria University and INSTM, via Valleggio 11, 22100 COMO, Italy. ettore.fois@uninsubria.it.
Abstract:
Dye-zeolite nanomaterials are promising candidates for neurotransmitter detection, however, their sensing mechanism has remained speculative. Using ab initio molecular dynamics (AIMD) simulations, we demonstrate that water molecules play a critical role in stabilizing complexes formed between the dicationic dye and cationic neurotransmitters within the zeolite framework. This interaction exhibits binding motifs akin to those in protein-ligand complexes rather than conventional host-guest systems. Furthermore, the presence of water significantly modulates the spectroscopic properties of the nanosensor.
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