Mechanistic insights into water-stabilized dye-neurotransmitter intermolecular complexes in zeolite channels

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.