One of the serious global challenges is water scarcity. Water shortage is primarily due to the two main reasons: growing demand of clean water and depletion of freshwater resources. Recycling and reusing of water is one of the alternatives that can address this problem to a large extent. However, Current technologies for water recycling are expensive and thus, it is essential to develop new and advanced approaches. In this research, we aim to computationally design well-defined helical objects that can act as highly permeable and selective water channels, using the arylamide scaffold (Fig. 1). Our design draws inspiration from natural water channels, aquaporins (AQPs). Arylamide foldamers have been shown experimentally to form stable helices with different functions. They are inexpensive, easy to synthesize, tunable, and amenable to crystallographic characterization. We present here a molecular dynamics study on helical arylamide foldamers that are designed for selective water transport.Our preliminary results reveal how the positions, numbers and natures of the substituents on the inner pore of the channel influence the flow of water. These interesting structure-function relations show potentials for further investigations.

Computational design of foldamer based water channels

2019 Fall National Meeting

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