Theoretical Studies of the Grotthuss Mechanism in Biological Proton Wires

The structural, dynamic, and thermodynamic properties of proton wires are examined. Detailed molecular aspects of both hop and turn steps of the Grotthuss mechanism for proton conduction along single‐file chains of water molecules in model nonpolar pores and in the gramicidin A channel are reviewed, and new simulation results are presented. The Grotthuss mechanism is discussed and analyzed in terms of hydrogen‐bonded network structure and connectivity, and the properties of proton wires are contrasted to those of bulk water. General considerations regarding the biological relevance of such studies are proposed.