Molecular dynamics simulations of OmpF permeability to liquid and vapor water

Abstract

Nanopores that pass water vapor with high efficiency but repel liquid water may seem to be impossible to construct and yet chemical engineers have created a range of synthetic membranes that accomplish exactly that. The performance of such membranes, however, is nowhere near the theoretical limit whereas the relatively large size of the pores perforating the membranes makes them poorly suited for biosecurity applications. Here, we use all-atom molecular dynamics simulations to theoretically explore the process of water and vapor permeation through stable beta-barrel membrane protein OmpF in search of microscopic factors that determine the rate of liquid and vapor water transport.