Experimental and computational analysis reveals that self-assembly of sequence-defined phosphoesters can be programmed, suggesting further insights into macromolecule behaviour.
Non-natural, sequence-defined polymers could enable fine-tuning of folding and self-assembly through programmed monomer order, analogous to the behaviour of proteins. However, we are a long way from being able to reliably predict the conformation and aggregation of any arbitrary precision macromolecule. Sequence-defined oligo/polyphosphoesters (phosphoestamers) can self-assemble into a wide variety of superstructures according to their sequence and provide a useful model for understanding sequence/structure relationships. In this paper, we explore this relationship through examining the self-assembly of all possible tetramers comprised of equal ratios of dodecane diol (C12) and hexa(ethylene glycol) (HEG) monomers in a combined experimental/computational workflow using diffusion-ordered NMR spectroscopy (DOSY) and molecular dynamics (MD) simulations. Our results show that self-assembled structures can be reliably programmed and understood using phosphoestamers monomer sequence.
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Williamson et al. (2025) studied this question.
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