Clean water supplies are becoming increasingly inadequate, and current technologies for water reclamation and desalination still have above-optimal energy demands, triggering a quest for highly-selective and highly-permeable water filtration systems. The modular and tunable nature of arylamide oligomers, as well as the ease of their synthesis and structural characterization makes them advantageous candidates for water transport channels. We present here a computational study on helical arylamide foldamers that are designed for selective water transport. This work builds on our recently completed development of an appropriate molecular dynamics (MD) simulation protocol that allows accurate prediction of structures and solution dynamics of arylamide foldamers. Using just a limited set of building blocks, we were able to build helical arylamide channels capable of transporting water at a sufficiently high rate, as determined by MD simulations. MD simulations of an initial set of foldamer channels with similar outer diameter but slight different inner channel structural patterns display interesting structure-function relations that show potential for further studies.

Computer led design of functional arylamide foldamers part I: Towards selective water transport

255th National Meeting (2018)

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