CHAPTER 16: Molecular Modelling of Proton Transfer Kinetics in Biological Systems

Long-range proton transfers play an essential role in biological cells, particularly in enzymes and bioenergetic complexes. The evaluation of rate constants requires free-energy calculations based on the structure of the system and on a model to describe the electrostatic interactions. Efficient and reliable models have been worked out to simulate ‘simple’ biological proton transfers like those occurring in enzymes. In the case of the more complex respiratory and photosynthetic systems where proton transfers are driven by conformational changes and electron transfers, theoretical studies are just beginning. Simulations based on current realistic models provide efficient tools for studying their mechanism at the molecular level, so this chapter may interest theoreticians as well as biochemists and biophysicists working on enzymatic and bioenergetic processes.