Simulating Nuclear subsystem rearrangement in the redox reaction between Fe2+ and Fe3+ ions

An approach that allows the numerical simulation of conformational rearrangements accompanying redox reactions in molecular systems is examined. The proposed method makes it possible on the basis of metadynamics to identify automatically the groups of atoms whose conformational motions give rise to changes in the redox properties of an investigated system. The method is used to simulate a classic model electron transfer reaction, i.e., the redox reaction between Fe²⁺ and Fe³⁺ ions in a solution. The effective activation energy of the reaction is reproduced quantitatively, and the reaction coordinate is determined. It is shown that this approach is promising for use in studying conformational changes that are associated with electron transport processes in complex molecular systems.