Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine

A systematic study of CH···π, OH···π, NH···π, and cation···π interactions has been done using complexes of phenylalanine in its cationic, anionic, neutral, and zwitterionic forms with CH₄, H₂O, NH₃, and NH₄ ⁺ at B3LYP, MP2, MPWB1K, and M06-2X levels of theory. All noncovalent interactions are identi...

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Veröffentlicht in:	Journal of computational chemistry 2009-07, Vol.30 (9), p.1392-1404
Hauptverfasser:	Suresh, Cherumuttathu H, Mohan, Neetha, Vijayalakshmi, K. Periya, George, Renjumon, Mathew, Janice M
Format:	Artikel
Sprache:	eng
Schlagworte:	AIM analysis Ammonia - chemistry cation‐π interaction Chemical bonds Chemical compounds Chemical reactions CH‐π interaction Computer Simulation DFT calculation Hydrocarbons, Aromatic - chemistry Hydrogen Bonding Ions Methane - chemistry Models, Chemical Molecular Structure Molecules NH‐π interaction non covalent interaction OH‐π interaction Phenylalanine - chemistry Proteins Proteins - chemistry Quaternary Ammonium Compounds - chemistry Studies Water - chemistry
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