Hierarchical Self-Assembly Pathways of Peptoid Helices and Sheets

Zhao, Mingfei; Lachowski, Kacper J.; Zhang, Shuai; Alamdari, Sarah; Sampath, Janani; Mu, Peng; Mundy, Christopher J.; Pfaendtner, Jim; De Yoreo, James J.; Chen, Chun-Long; Pozzo, Lilo D.; Ferguson, Andrew L.

doi:10.1021/acs.biomac.1c01385

Title: Hierarchical Self-Assembly Pathways of Peptoid Helices and Sheets

Journal Article · 11 January 2022 · Biomacromolecules

DOI: https://doi.org/10.1021/acs.biomac.1c01385 · OSTI ID:1841021

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Univ. of Chicago, IL (United States); University of Chicago
Univ. of Washington, Seattle, WA (United States)
Univ. of Washington, Seattle, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); State Univ. of New York (SUNY), Binghamton, NY (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Univ. of Washington, Seattle, WA (United States)
Univ. of Chicago, IL (United States)

Peptoids (N-substituted glycines) are a class of tailorable synthetic peptidomic polymers. Amphiphilic diblock peptoids have been engineered to assemble 2D crystalline lattices with applications in catalysis and molecular separations. Assembly is induced in an organic solvent/water mixture by evaporating the organic phase, but the assembly pathways remain uncharacterized. We conduct all-atom molecular dynamics simulations of Nbrpe6Nc6 as a prototypical amphiphilic diblock peptoid comprising an NH₂-capped block of six hydrophobic N-((4-bromophenyl)ethyl)glycine residues conjugated to a polar NH₃(CH₂)₅CO tail. We identify a thermodynamically controlled assembly mechanism by which monomers assemble into disordered aggregates that self-order into 1D chiral helical rods then 2D achiral crystalline sheets. We support our computational predictions with experimental observations of 1D rods using small-angle X-ray scattering, circular dichroism, and atomic force microscopy and 2D crystalline sheets using X-ray diffraction and atomic force microscopy. Furthermore, this work establishes a new understanding of hierarchical peptoid assembly and principles for the design of peptoid-based nanomaterials.

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Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC05-76RL01830; SC0019288

OSTI ID:: 1841021

Journal Information:: Biomacromolecules, Journal Name: Biomacromolecules Journal Issue: 3 Vol. 23; ISSN 1525-7797

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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