Calculation of redox properties: Understanding short- and long-range effects in rubredoxin

A combination of density functional theory (DFT) and classical molecular dynamics is used to quantitatively estimate the key redox properties of two variants of rubredoxin, a small and comparatively simple iron-sulfur protein. The results have confirmed that in the case of rubredoxin the redox potential modulation is obtained by the short-range contribution, while the reorganization free energy is dominated by long-range effects.