Molecular dynamics simulations reveal statistics and microscopic mechanisms of water permeation in membrane-embedded artificial water channel nanoconstructs

Understanding water transport mechanisms at the nanoscale level remains a challenge for theoretical chemical physics. Major advances in synthesis have allowed us to discover new artificial channels, rivaling with or even surpassing conductance and selectivity of natural protein channels. In order interpret experimental features understand microscopic determinants performance improvements, numerical approaches based on all-atom molecular dynamics simulations enhanced sampling methods been proposed. this study, we quantify influence observables, such as channel radius hydrogen bond connectivity, meso-scale features, size self-assembly blocks, permeation rate self-assembled nanocrystal-like channel. Although absolute extrapolated from these is overestimated by one magnitude compared measurement, detailed analysis several observed conductive patterns large assemblies opens pathways scalable membranes future design.