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Keywords:

  • density functional theory;
  • iron–sulfur clusters;
  • molecular dynamics;
  • single-molecule studies;
  • spin crossover
Thumbnail image of graphical abstract

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.