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

Proceedings of the National Academy of Sciences of the United States of America
John EdisonStephen Whitelam

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.

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Citations

Mar 6, 2019·Biopolymers·Ryan K SpencerRonald N Zuckermann
Jul 4, 2020·Chemical Communications : Chem Comm·S C LeguizamonT F Scott
Feb 9, 2020·Nature Communications·Samuel C Leguizamon, Timothy F Scott
Jul 28, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Samuele Rinaldi
Oct 23, 2019·Proceedings of the National Academy of Sciences of the United States of America·Sunting XuanRonald N Zuckermann
Dec 3, 2020·Proceedings of the National Academy of Sciences of the United States of America·Jing SunRonald N Zuckermann
Jan 11, 2019·The Journal of Physical Chemistry. B·Xi JiangNitash P Balsara
Apr 17, 2018·The Journal of Physical Chemistry Letters·Benjamin C HudsonAnant K Paravastu
Jan 10, 2020·Journal of the American Chemical Society·Jumpei MorimotoShinsuke Sando
Oct 4, 2018·Chemical Reviews·Corey J WilsonJennifer M Heemstra
Jan 13, 2022·Biomacromolecules·Mingfei ZhaoAndrew L Ferguson

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