Pi, JM;
Stella, M;
Fernando, NK;
Lam, AY;
Regoutz, A;
Ratcliff, LE;
(2020)
Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory.
The Journal of Physical Chemistry Letters
, 11
(6)
pp. 2256-2262.
10.1021/acs.jpclett.0c00333.
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Abstract
Core level photoelectron spectroscopy is a widely used technique to study amino acids. Interpretation of the individual contributions from functional groups and their local chemical environments to overall spectra requires both high-resolution reference spectra and theoretical insights, for example, from density functional theory calculations. This is a particular challenge for crystalline amino acids due to the lack of experimental data and the limitation of previous calculations to gas phase molecules. Here, a state of the art multiresolution approach is used for high-precision gas phase calculations and to validate core hole pseudopotentials for plane-wave calculations. This powerful combination of complementary numerical techniques provides a framework for accurate ΔSCF calculations for molecules and solids in systematic basis sets. It is used to successfully predict C and O 1s core level spectra of glycine, alanine, and serine and identify chemical state contributions to experimental spectra of crystalline amino acids.
| Type: | Article |
|---|---|
| Title: | Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpclett.0c00333 |
| Publisher version: | https://doi.org/10.1021/acs.jpclett.0c00333 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Peptides and proteins, Monomers, Basis sets, Chemical calculations, Gases |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10094102 |
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