Glutamate carboxypeptidase Ⅱ as a model system for designing host-guest units: a theoretical approach

摘要

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.