Stability and structure of adaptative molecular self-organized aggregates designed for new artificial channels

Self-assembled artificial water channels (AWCs) can both transport water and block ions, and these new materials are promising candidates for desalination membranes. Nevertheless, little is known about the typical size of these objects or the molecular insights into the relationship between the structure of these multimeric aggregates and their transport properties. Using all-atom molecular dynamics (MD) and enhanced sampling methods, we have investigated water transport and its relationship to size effects in ordered crystal-like AWCs inserted into lipid bilayers.