Biomaterial Database

Theoretical spectroscopic studies on chemical and electronic structures of arginylglycine. 2015

Hongbao Li, and Leilei Li, and Jun Jiang, and Zijing Lin, and Yi Luo

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.

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.

UI	MeSH Term	Description	Entries
D008968	Molecular Conformation	The characteristic three-dimensional shape of a molecule.	Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D004151	Dipeptides	Peptides composed of two amino acid units.	Dipeptide
D004583	Electrons	Stable elementary particles having the smallest known negative charge, present in all elements; also called negatrons. Positively charged electrons are called positrons. The numbers, energies and arrangement of electrons around atomic nuclei determine the chemical identities of elements. Beams of electrons are called CATHODE RAYS.	Fast Electrons,Negatrons,Positrons,Electron,Electron, Fast,Electrons, Fast,Fast Electron,Negatron,Positron
D013055	Spectrophotometry, Infrared	Spectrophotometry in the infrared region, usually for the purpose of chemical analysis through measurement of absorption spectra associated with rotational and vibrational energy levels of molecules. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)	IR Spectra,Infrared Spectrophotometry,IR Spectras,Spectra, IR
D013816	Thermodynamics	A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed)	Thermodynamic
D056928	X-Ray Absorption Spectroscopy	Analysis of the energy absorbed across a spectrum of x-ray energies/wavelengths to determine the chemical structure and electronic states of the absorbing medium.	Near Edge X-Ray Absorption Fine Structure Spectroscopy,NEXAFS Spectroscopy,Near-Edge X-Ray Absorption Fine Structure Spectroscopy,X-Ray Absorption Near Edge Structure Spectroscopy,X-Ray Absorption Near-Edge Structure Spectroscopy,XANES Spectroscopy,Absorption Spectroscopy, X-Ray,Near Edge X Ray Absorption Fine Structure Spectroscopy,Spectroscopy, NEXAFS,Spectroscopy, X-Ray Absorption,Spectroscopy, XANES,X Ray Absorption Near Edge Structure Spectroscopy,X Ray Absorption Spectroscopy