Conformations of peptoids in nanosheets result from the interplay of backbone energetics and intermolecular interactions

John R. Edison, Ryan K. Spencer, Glenn L. Butterfoss, Benjamin C. Hudson, Allon I. Hochbaum, Anant K. Paravastu, Ronald N. Zuckermann, Stephen Whitelam

Research output: Contribution to journalArticle

Abstract

The conformations adopted by the molecular constituents of a supramolecular assembly influence its large-scale order. At the same time, the interactions made in assemblies by molecules can influence their conformations. Here we study this interplay in extended flat nanosheets made from nonnatural sequence-specific peptoid polymers. Nanosheets exist because individual polymers can be linear and untwisted, by virtue of polymer backbone elements adopting alternating rotational states whose twists oppose and cancel. Using molecular dynamics and quantum mechanical simulations, together with experimental data, we explore the design space of flat nanostructures built from peptoids. We show that several sets of peptoid backbone conformations are consistent with their being linear, but the specific combination observed in experiment is determined by a combination of backbone energetics and the interactions made within the nanosheet. Our results provide a molecular model of the peptoid nanosheet consistent with all available experimental data and show that its structure results from a combination of intra- and intermolecular interactions.

Original languageEnglish (US)
Pages (from-to)5647-5651
Number of pages5
JournalProceedings of the National Academy of Sciences of the United States of America
Volume115
Issue number22
DOIs
StatePublished - May 29 2018

Keywords

  • 2D supramolecular assembly
  • Biomimetic sequence-specific polymers
  • Cis-amide
  • Peptoid secondary structure

ASJC Scopus subject areas

  • General

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