DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine

A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi‐local gradient‐corrected density functional theory calculations using a projector‐augmented wave scheme and periodic boundary conditions. Equilibrium geometries, conf...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of computational chemistry 2007-08, Vol.28 (11), p.1817-1833
Hauptverfasser:	Maul, R., Ortmann, F., Preuss, M., Hannewald, K., Bechstedt, F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine - chemistry Amino acids Chemicals Chemistry Cysteine - chemistry DFT Gases Glycine - chemistry Hydrogen Bonding Models, Molecular Molecular Structure Quantum Theory Spectrophotometry, Infrared supercell approach
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!