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Exploring the Arginine Methylome by Nuclear Magnetic Resonance Spectroscopy
Published on: December 16, 2021
First-principles study on core-level spectroscopy of arginine in gas and solid phases
Hongbao Li1, Weijie Hua, Zijing Lin
1Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui, 230026, China.
The Journal of Physical Chemistry. B
|September 29, 2012
Summary
First-principles simulations reveal distinct NEXAFS/XPS spectra for arginine
Area of Science:
- Computational Chemistry
- Spectroscopy
- Materials Science
Background:
- Arginine's electronic structure is influenced by hydrogen bonding and charge state.
- Understanding these influences is crucial for interpreting NEXAFS and XPS spectra.
Purpose of the Study:
- To investigate the impact of hydrogen bonds and charge states on arginine's NEXAFS and XPS spectra.
- To establish structure-property relationships for arginine's electronic structure.
Main Methods:
- First-principles simulations of near-edge X-ray absorption fine-structure (NEXAFS) spectra.
- Simulations of X-ray photoelectron spectra (XPS) for neutral, deprotonated, and protonated arginine.
- Analysis of intra- and intermolecular hydrogen bond effects.
Main Results:
- Distinct NEXAFS/XPS spectral differences identified between canonical and zwitterionic arginine.
- Deprotonation/protonation induces significant core binding energy shifts.
- Hydrogen bonds cause predictable shifts in core binding energies, with C-H···Y bonds having a weaker effect.
Conclusions:
- Computational simulations provide insights into arginine's electronic structure under various conditions.
- NEXAFS and XPS spectra can be used to differentiate arginine species.
- Hydrogen bonding significantly modulates arginine's spectral properties.
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