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Absorption and ionization spectra of model rubredoxins
Author(s) -
Stavrev Krassimir K.,
Zerner Michael C.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560716
Subject(s) - rubredoxin , ionization , chemistry , absorption spectroscopy , spectral line , ionization energy , atom (system on chip) , parameterized complexity , spectroscopy , charge (physics) , absorption (acoustics) , atomic physics , molecular physics , computational chemistry , materials science , crystallography , physics , ion , mathematics , organic chemistry , quantum mechanics , astronomy , combinatorics , computer science , embedded system , composite material
We examine here spectroscopic properties of oxidized rubredoxin (Rdx) within the intermediate neglect of differential overlap method parameterized for spectroscopy. The Rdx structures are modeled using different length − SR residues bound to the Fe atom and the resulting effect on the absorption spectrum is examined. The corresponding ionization potentials are also calculated, and their dependence on the molecular charge is studied. This study suggests that models used to reproduce the redox properties of these important electron‐transfer compounds must be carefully chosen. © 1995 John Wiley & Sons, Inc.