Figure 4:

Multi-scale non-adiabatic semi-classical simulations of electron transfer in complex and bio-molecular systems involve a simultaneous propagation of the transferring electron and of the protein dynamics. By doing so, they provide atomic-level insight into the coupling of these processes. The example shown considers two different ET pathways in a photolyase protein PhrA.¹³³ Left: Active site of PhrA, showing the amino acid side chain participating in the branching electron transfer pathways. Center: Temporal course of the averaged occupation of the individual participating amino acid side chains by the transferring electron hole, along the two different pathways. Right: The kinetic scheme inferred from the temporal dependences of the occupations reveals a possible mechanism of the kinetic and thermodynamic control of the ET pathways in PhrA. All panels share the same color code to designate the different amino acid side chain considered as electron relays.