Theoretical spectroscopic studies on chemical and electronic structures of arginylglycine.
The energy differences between canonical and zwitterionic isomers of arginylglycine (ArgGly) at the CCSD/aug-cc-pVDZ level are too small (less than 1 kcal mol(-1)) to determine the dominant form in the gas phase from the energetic point of view. First-principles simulations have been performed for near-edge X-ray absorption fine-structure (NEXAFS) spectra and X-ray photoelectron spectra (XPS) at C, N and O K-edges, as well as for infrared (IR) spectra of neutral ArgGly. Noticeable spectral differences were found which enable the unambiguous identification of different neutral groups. We thus demonstrate X-ray spectroscopy as a powerful technique to study the conformation dependent chemical and electronic properties of neutral ArgGly.
Guizhou Provincial Key Laboratory of Computational Nano-Material Science and Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Normal College, Guiyang, Guizhou 550018, China.
Hongbao
H
Li
Leilei
L
Li
Jun
J
Jiang
Zijing
Z
Lin
Yi
Y
Luo
D004151:Dipeptides / Q000737:chemistry*; D004583:Electrons; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D056928:X-Ray Absorption Spectroscopy
D004151:Dipeptides