Simulating Proton Transport through a Simplified Model for Trans-Membrane Proteins

Ab initio MD simulations on a polyglycine helix and water-wire expressed under periodic boundary conditions have created a channel that supports proton transfer up to distances of 10.5 angstrom. The effect of varying the density of water molecules in the channel has been investigated. A range of cationic states are identified with widely varying lifetimes. The mechanism of proton transport in this model shares some features with the simulations reported for bulk water, with, e.g., the hydrogen bond distance shortening in the time period leading up to successful proton transfer. However, there are also some important differences such as the observation of a heightened number of proton rattling events. We also observe that the helix plays an important role in directing the behavior of the water wire: the most active proton transport regions of the water-wire are found in areas where the helix is most tightly coiled. Finally, we report on the effects of different DFT functionals to model a water-wire and on the importance of including dispersion corrections to stabilize the alpha-helical structure.