期刊
ORGANIC & BIOMOLECULAR CHEMISTRY
卷 19, 期 36, 页码 7816-7821出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1ob01209f
关键词
-
资金
- MICIU/AEI from Spain [CTQ2017-85821-R]
This study designed and investigated two novel host units for the recognition of neutral and charged guests through X-ray structure analysis and DFT theoretical calculations. The design was inspired by a glutamate carboxypeptidase II (GCPII) system and its inhibitors.
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.
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