(376v) Atomistic Simulation Studies of Artificial Water Channels in Membranes

Peptide appended pillar[5]arene (PAP) is an artificial water channel resembling biological water channel proteins, which has shown promise for designing bioinspired water purification systems. Insertion of PAP channels into a membrane matrix is required for applications in separation devices, which unavoidably results in membrane perturbations due to channel-channel and channel-membrane interactions and may affect the channel performance.

To better understand the nature of interactions between PAP channels and membranes, we have carried out atomistic MD simulation studies of multiple PAP channels embedded in a lipid as well as a polymeric membrane matrix. Specifically, we have characterized clustering propensity of PAP channels and identified several metastable states highlighting differences in channel dynamics in biological (lipid) and synthetic (polymeric) membranes. We will also present results on the functional transport characteristics of PAP channels where we observed wetting/dewetting transitions indicating a gating mechanism.