Abstract
We have calculated the energy levels and wavefunctions of a proton in a histidine(His)–plastoquinone (PQ) system in the reaction centre (RC) of photosystem 2 ofhigher plants and the RC of purple bacteria for different redox states of PQQB. Foroxidized QB,the proton is located near His. For once-reduced PQ, it is positioned in the middlebetween the nitrogen of His and the oxygen of PQ. For twofold-reduced PQ, theproton is localized near the oxygen of PQ. Using the values of total energy of thesystem in these states, we have also estimated the frequency of proton oscillations.On the basis of these results we propose a hypothesis about the coupling ofelectron–proton transfer.
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