Cation−π Interactions: Structures and Energetics of Complexation of Na + and K + with the Aromatic Amino Acids, Phenylalanine, Tyrosine, and Tryptophan
✍ Scribed by Ruan, Chunhai; Rodgers, M. T.
- Book ID
- 126012793
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 403 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0002-7863
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📜 SIMILAR VOLUMES
## Abstract To understand the cation–π interaction in aromatic amino acids and peptides, the binding of M^+^ (where M^+^ = Li^+^, Na^+^, and K^+^) to phenylalanine (Phe) is studied at the best level of density functional theory reported so far. The different modes of M^+^ binding show the same orde
## Abstract High‐level __ab initio__ calculations have been carried out to study weak CH/π interactions and as a check of the CHARMM force field for aromatic amino acids. Comparisons with published data indicate that the MP2/cc‐pVTZ level of theory is suitable for calculations of CH/π interaction,