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Abstract | Cited by

Through the combination of X-ray structure analysis and density functional theory (DFT) theoretical calculations at the B3LYP-D3/def2-TZVP level of theory, we designed and investigated two novel host units for the recognition of neutral (e.g. halobenzenes) and charged (e.g. chloride and nitrate) guests inspired by a glutamate carboxypeptidase II (GCPII) system and its inhibitors.

Graphical abstract: Glutamate carboxypeptidase II as a model system for designing host–guest units: a theoretical approach

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