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The study resorts to a multi\u2010stage protocol, previously proposed for imidacloprid, to select key amino acids for incorporation into chitosan to enhance the adsorption of thiacloprid, acetamiprid, clothianidin, and\n                    <jats:italic>S<\/jats:italic>\n                    \u2010 and\n                    <jats:italic>R<\/jats:italic>\n                    \u2010dinotefuran enantiomers. Molecular dynamics (MD) simulations of the protein\u2013pesticide complexes were used to identify relevant amino acids of the\n                    <jats:italic>Aplysia californica<\/jats:italic>\n                    acetylcholine\u2010binding protein (\n                    <jats:italic>Ac<\/jats:italic>\n                    \u2010AChBP). Among these amino acids, the final selection was based on the electronic\u2010structure calculations of pesticide\u2013residue interactions. Tryptophan (Trp), tyrosine (Tyr), isoleucine (Ile) and cysteine (Cys) emerged as promising candidates to functionalize chitosan, while phenylalanine (Phe) was also considered for comparison. The efficiency of functionalized chitosan models for adsorbing each pesticide was evaluated against non\u2010functionalized analogues through MD simulations. The functionalization of chitosan with aromatic amino acids, and especially Trp, significantly enhances the adsorption of neonicotinoids in water media.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70502","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T05:06:31Z","timestamp":1790053591000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["In Silico Design of Amino Acid\u2010Functionalized Materials for the Capture of Neonicotinoids"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2919-3390","authenticated-orcid":false,"given":"Joana R. 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