Table 1 Partial charges for the atoms in the iron sulphur cluster and coordinating cysteins.

From: Computational reconstruction reveals a candidate magnetic biocompass to be likely irrelevant for magnetoreception

Atom

S*

Fe

S

C B

Mouesca et al.63

−0.61

0.76

−0.59

−0.16

ESP fitted charges

−0.69

0.78

−0.68

−0.04

  1. S* and Fe denote the atoms of the iron sulphur cluster whereas S and C B are the sulphur and the beta-carbon atom of the coordinating cystein; a schematic of the Fe2S2-cystein complex can be found in Fig. 1C. The hydrogens in the cysteins are assigned partial charges of 0.09 according to the CHARMM force field nomenclature59.
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