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Updated: Aug 29, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Phenomenological and molecular models of biological proton transfers
1Laboratoire de Bioénergétique et Ingénierie des Protéines, Centre National de la Recherche Scientifique, IBSM, 31 Chemin Joseph Aiguier, 13402, Marseille cedex 20, France. bertrand@ibsm.cnrs-mrs.fr
Abstract:
In this paper, the main models describing the transfer of a proton in a molecular system are presented. Models valid when the intersite coupling is weak (non-adiabatic and electronically adiabatic regimes) and strong (adiabatic regime) are described. We distinguish molecular models in which the rate constant is obtained by considering explicitly various degrees of freedom of the system and simpler, phenomenological models built to account for the kinetic isotope effect. The relations between the various models are discussed. Their application to specific systems is illustrated by several studies reported in the literature, with a special emphasis on biological systems.
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