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A combined density functional theory and x-ray photoelectron spectroscopy study of the aromatic amino acids

Regoutz, A; Swolinska, M; Fernando, NK; Ratcliff, LE; (2020) A combined density functional theory and x-ray photoelectron spectroscopy study of the aromatic amino acids. Electronic Structure , 2 (4) , Article 044005. 10.1088/2516-1075/abd63c. Green open access

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Abstract

Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline form, often essential to biological and medical processes, faces a lack of knowledge both from experimental and theoretical approaches. An important experimental technique that has provided a multitude of crucial insights into the chemistry and electronic structure of materials is x-ray photoelectron spectroscopy. While the interpretation of spectra of simple bulk inorganic materials is often routine, interpreting core level spectra of complex molecular systems is complicated to impossible without the help of theory. We have previously demonstrated the ability of density functional theory to calculate binding energies of simple amino acids, using ΔSCF implemented in a systematic basis set for both gas phase (multiwavelets) and solid state (plane waves) calculations. In this study, we use the same approach to successfully predict and rationalise the experimental core level spectra of phenylalanine (Phe), tyrosine (Tyr), tryptophan (Trp), and histidine (His) and gain an in-depth understanding of their chemistry and electronic structure within the broader context of more than 20 related molecular systems. The insights gained from this study provide significant information on the nature of the aromatic amino acids and their conjugated side chains.

Type: Article
Title: A combined density functional theory and x-ray photoelectron spectroscopy study of the aromatic amino acids
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/2516-1075/abd63c
Publisher version: https://doi.org/10.1088/2516-1075/abd63c
Language: English
Additional information: Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence (https://creativecommons.org/licenses/by/4.0/). Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
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/10116528
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