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Updated: Aug 11, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Different types of biological proton transfer reactions studied by quantum chemical methods
Margareta R A Blomberg1, Per E M Siegbahn
1Department of Physics, Stockholm Centre for Physics, Astronomy and Biotechnology (SC-FAB), Stockholm University, Stockholm, Sweden. mb@physto.se
Abstract:
Different types of proton transfer occurring in biological systems are described with examples mainly from ribonucleotide reductase (RNR) and cytochrome c oxidase (CcO). Focus is put on situations where electron and proton transfer are rather strongly coupled. In the long range radical transfer in RNR, it is shown that the presence of hydrogen atom transfer (HAT) is the most logical explanation for the experimental observations. In another example from RNR, it is shown that a transition state for concerted motion of both proton and electron can be found even if the donors are separated by a quite long distance. In CcO, the essential proton transfer for the OO bond cleavage, and the most recent modelings of proton translocation are described, indicating a few remaining major problems.
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