Open AccessMany-Body Study of Iron(III)-Bound Human Serum Transferrin
Author(s) -
Hovan Lee,
Cédric Weber,
Edward Linscott
Publication year - 2022
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/acs.jpclett.2c00680
Subject(s) - multiplet , transferrin , density functional theory , ground state , line (geometry) , atomic physics , chemistry , entropy (arrow of time) , condensed matter physics , physics , thermodynamics , computational chemistry , quantum mechanics , mathematics , biochemistry , geometry , spectral line
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.