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Homolytic Cleavage of Fe[BOND]S Bonds in Rubredoxin under Mechanical Stress

Authors

  • Dr. Guilherme M. Arantes,

    Corresponding author
    1. Departamento de Bioquímica, Instituto de Química, Universidade de São Paulo, Av. Lineu Prestes 748, 05508-900, São Paulo, SP (Brazil)
    • Departamento de Bioquímica, Instituto de Química, Universidade de São Paulo, Av. Lineu Prestes 748, 05508-900, São Paulo, SP (Brazil)
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  • Dr. Anirban Bhattacharjee,

    1. Institut de Biologie Structurale (IBS) Jean-Pierre Ebel, CEA/CNRS/Universite Joseph Fourier, 41, rue Jules Horowitz, 38027 Grenoble, Cedex 1 (France)
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  • Dr. Martin J. Field

    1. Institut de Biologie Structurale (IBS) Jean-Pierre Ebel, CEA/CNRS/Universite Joseph Fourier, 41, rue Jules Horowitz, 38027 Grenoble, Cedex 1 (France)
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  • We acknowledge funding from FAPESP (projects 07/52772-6 and 12/02501-4) and a joint FAPESP-CNRS project (23277).

Abstract

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Spin is the thing: Iron–sulfur proteins of the rubredoxin family only have one Fe center coordinated by four cysteine residues (see picture, Fe orange). A multiscale modeling approach is used to see if Fe[BOND]S bond dissociation in these iron–sulfur clusters occurs by heterolytic fission or homolytic cleavage. As Fe complexes can have near-degenerate levels with different total spin, their spin states and spin crossovers must be characterized during the reaction.

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