Many-Body Study of Iron(III)-Bound Human Serum Transferrin

[Image: see text] We present the very first density functional theory and dynamical mean field theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at 250, 300, and 450 nm were observed, in line with experimental measurements. Spin multiplet analysis suggests...

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Detalles Bibliográficos
Autores principales: Lee, Hovan, Weber, Cedric, Linscott, Edward B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9150111/
https://www.ncbi.nlm.nih.gov/pubmed/35549239
http://dx.doi.org/10.1021/acs.jpclett.2c00680
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author Lee, Hovan
Weber, Cedric
Linscott, Edward B.
author_facet Lee, Hovan
Weber, Cedric
Linscott, Edward B.
author_sort Lee, Hovan
collection PubMed
description [Image: see text] We present the very first density functional theory and dynamical mean field theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at 250, 300, and 450 nm were observed, in line with experimental measurements. Spin multiplet analysis suggests that the ground state is a mixed state with high entropy, indicating the importance of strong electronic correlation in this system’s chemistry.
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spelling pubmed-91501112022-05-31 Many-Body Study of Iron(III)-Bound Human Serum Transferrin Lee, Hovan Weber, Cedric Linscott, Edward B. J Phys Chem Lett [Image: see text] We present the very first density functional theory and dynamical mean field theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at 250, 300, and 450 nm were observed, in line with experimental measurements. Spin multiplet analysis suggests that the ground state is a mixed state with high entropy, indicating the importance of strong electronic correlation in this system’s chemistry. American Chemical Society 2022-05-12 2022-05-26 /pmc/articles/PMC9150111/ /pubmed/35549239 http://dx.doi.org/10.1021/acs.jpclett.2c00680 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Lee, Hovan
Weber, Cedric
Linscott, Edward B.
Many-Body Study of Iron(III)-Bound Human Serum Transferrin
title Many-Body Study of Iron(III)-Bound Human Serum Transferrin
title_full Many-Body Study of Iron(III)-Bound Human Serum Transferrin
title_fullStr Many-Body Study of Iron(III)-Bound Human Serum Transferrin
title_full_unstemmed Many-Body Study of Iron(III)-Bound Human Serum Transferrin
title_short Many-Body Study of Iron(III)-Bound Human Serum Transferrin
title_sort many-body study of iron(iii)-bound human serum transferrin
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9150111/
https://www.ncbi.nlm.nih.gov/pubmed/35549239
http://dx.doi.org/10.1021/acs.jpclett.2c00680
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