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...

Descripción completa

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
Descripción
Sumario:[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.

Ejemplares similares