Tetrel bonds involving a CF3 group participate in protein–drug recognition: a combined crystallographic and computational study

In this study, the ability of CF3 groups to bind to the electron-rich side chains and backbone groups of proteins has been investigated by combining a Protein Data Bank (PDB) survey and ab initio quantum mechanics calculations. More precisely, an inspection of the PDB involving organic ligands conta...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-05, Vol.25 (17), p.12409-12419
Hauptverfasser:	María de las Nieves Piña, Sahu, Akshay Kumar, Frontera, Antonio, Biswal, Himansu S, Bauzá, Antonio
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene Biomedical materials Crystallography Inspection Mathematical analysis Proteins Quantum mechanics Quantum theory
Online-Zugang:	Volltext
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