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Issue 20, 2020
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Tacticity dependence of single chain polymer folding

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Abstract

Precision polymerization techniques offer the exciting opportunity to manufacture single-chain nanoparticles (SCNPs) with intramolecular crosslinks placed in specific positions along the polymer chain. Earlier studies showed that synthetic polymer chains can fold into defined SCNP conformations through a reversible two-state process, similar to that observed for small peptides and proteins – yet far behind in its structural sophistication. While the natural structures of proteins arise from polypeptides of perfectly defined stereochemistry, the role of main-chain stereochemistry on SCNP folding remains largely unexplored. To investigate the effect of tacticity on SCNP architectures, the development of specific simulation strategies is critical to provide reliable data. Herein, we investigate the structural transitions of SCNPs of different stereochemistries, i.e. atactic, syndiotactic and isotactic of various lengths (L = 10 to L = 30) using all-atom Monte-Carlo simulations. The results indicate that structural transitions occur in syndiotactic polymers at lower temperature compared to atactic and isotactic polymer chains. The effect of main chain stereochemistry on the transition temperature was found to be especially pronounced for shorter polymer chains of length L = 10 to L = 20.

Graphical abstract: Tacticity dependence of single chain polymer folding

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Supplementary files

Article information


Submitted
25 Jan 2020
Accepted
13 Apr 2020
First published
14 Apr 2020

This article is Open Access

Polym. Chem., 2020,11, 3439-3445
Article type
Paper

Tacticity dependence of single chain polymer folding

D. Danilov, E. Sedghamiz, H. Fliegl, H. Frisch, C. Barner-Kowollik and W. Wenzel, Polym. Chem., 2020, 11, 3439
DOI: 10.1039/D0PY00133C

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