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EPR of Compound I: An illustrated revision of the theoretical model. Programme related to publication. Version of the programme: 1.

Name: EPR of Compound I: An illustrated revision of the theoretical model. Programme related to publication. Version of the programme: 1.
Keywords: Compound I, ferromagnetic, antiferromagnetic, exchange coupling, HRP, Catalase, Iron(IV), CPO, proteins, coupled system

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 01 Oct 2020 English Publisher:ZenodoFunded by:EC | PARACAT

Authors: Maruan Bracci; Sabine Van Doorslaer; Inés García-Rubio;

doi: 10.5281/zenodo.4061954 , 10.5281/zenodo.4061955

EPR of Compound I: An illustrated revision of the theoretical model. Programme related to publication. Version of the programme: 1.

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Abstract

gs_from_crystal_field.m : this program calculate the gxx, gyy and gzz values of S=1 iron(IV) system (d4) starting from crystal field parameters (Delta and V) and spin orbit coupling constant (lambda). Loop_gs_FeIV.m : this program illustrate the dependance of D, E, gperp and gpar versus Delta/lambda and V for the Fe(IV) system. This program calls gs_from_crystal_field.m. CpdI_simulations.m : This program simulates the spectra of the proteins taken into account. It takes the g-values of Fe(IV) and the zero field splitting parameters (D and E) from the program gs_from_crystal_field.m. coupled_system_CpdI.m : This program simulates the interaction of the Fe(IV) S=1 and the free radical S=1/2. It calls gs_from_crystal_field.m.

The publication, being a review, has no related dataset. This zenodo record includes the programme that the authors used to make the simulations in this review.

Related Organizations

Centro Universitario de la Defensa
Spain
University of Zaragoza
Spain
University of Antwerp
Belgium

Keywords

Compound I, ferromagnetic, antiferromagnetic, exchange coupling, HRP, Catalase, Iron(IV), CPO, proteins, coupled system, P450

1 Research products, page 1 of 1

EPR of Compound I: An Illustrated Revision of the Theoretical Model
2020Documents

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