Table 2.
Summary of calculated Gibbs free energy and reaction enthalpy values (in kJ mol−1) for the [4Fe–4S]-maquette ([Fe4S4(peptide)(βME)]2−) formation in ligand-exchange reaction from a preformed [Fe4S4(βME)4]2− complex as depicted in equation (3.1). The ΔHcorr. values were calculated from 1 ns NVT MD runs for the peptide and the three βME molecules in water bath, as well as the various spin-coupling schemes of the [4Fe–4S] clusters.
| peptide | ΔHrxn | ΔGrxn | ΔHcorr.(peptide conformation) | ΔHcorr.(βME molecules) | ΔHcorr.(spin coupling) |
|---|---|---|---|---|---|
| thioGly - UIAUGAU | −64 | −162 | +10.2 ± 3.5 | −5.0 ± 1.1 | < +58 |
| Cys - CIACGAC | −80 | −169 | +9.5 ± 3.1 | −5.0 ± 1.1 | < +58 |
| homoCys - JIAJGAJ | −3 | −123 | +18.6 ± 9.1 | −5.0 ± 1.1 | < +58 |