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We report the results of Molecular Dynamics simulations of electron transferactivation parameters of plastocyanin metalloprotein involved as electroncarrier in natural photosynthesis. We have discovered that slow, non-ergodicconformational fluctuations of the protein, coupled to hydrating water, resultin a very broad distribution of donor-acceptor energy gaps far exceeding thatobserved for commonly studied inorganic and organic donor-acceptor complexes.The Stokes shift is not affected by these fluctuations and can be calculatedfrom solvation models in terms of the response of the solvent dipolarpolarization. The non-ergodic character of large-amplitude protein/watermobility breaks the strong link between the Stokes shift and reorganizationenergy characteristic of equilibrium (ergodic) theories of electron transfer.This mechanism might be responsible for low activation barriers in naturalelectron transfer proteins characterized by low reaction free energy.

Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin