Table 1.
System | ΔΔGelec(2Å)w→p | ΔΔGelec(4Å)w→p | ΔΔGelec(2Å→4Å)w→p |
---|---|---|---|
Ring1 | −12.8 | −13.3 | −0.5 |
Ring2 | −26.9 | −32.0 | −5.1 |
Ring3 | 5.0 | 1.9 | −3.1 |
Energies are in kcal/mol. The calculated values were obtained by using Eq. 1 to evaluate the free energy of charging the indicated system. The Co-C bond distance (in Å) is given in brackets with the given charge state [e.g., Q(2Å) for 2-Å distance]. Ring1, ring2, and ring3 represent, respectively, Co + corrin + Im, ribose, and adenine.