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Selection of self-assembled configurational isomers from a dynamic library via a multivariant optimization process

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  • Hongye Chen

    (The University of Tokyo)

  • Tsukasa Abe

    (The University of Tokyo)

  • Runyu Chai

    (The University of Tokyo)

  • Shuichi Hiraoka

    (The University of Tokyo)

Abstract

Selection of a suitable species from a dynamic library in response to external stimuli is a key event in evolution, adaptation, and switching. The desymmetrization of building blocks enables the generation of configurational isomers for self-assembly, which is a rational approach to creating a complicated dynamic library without increasing the variety of components. However, because of their structural similarity, the selection of isomers from such a dynamic library is challenging. Here we show an artificial molecular system in which two types of self-assemblies are separately selected from a dynamic library consisting of 16 configurational isomers of hexameric cube-shaped entities assembled from CS-symmetric gear-shaped amphiphiles upon binding two or three guest molecules. The two types of isomers were selected not only by the induced-fit selection caused by the guest molecules but also by the induction of the spatial arrangements of the guest molecules in the cluster by the assemblies. These results indicate that mutual multivariant optimization is a hidden strategy to create order from chaos in complicated systems.

Suggested Citation

  • Hongye Chen & Tsukasa Abe & Runyu Chai & Shuichi Hiraoka, 2025. "Selection of self-assembled configurational isomers from a dynamic library via a multivariant optimization process," Nature Communications, Nature, vol. 16(1), pages 1-12, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-59181-8
    DOI: 10.1038/s41467-025-59181-8
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    References listed on IDEAS

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    1. Yi-Yang Zhan & Tatsuo Kojima & Takashi Nakamura & Toshihiro Takahashi & Satoshi Takahashi & Yohei Haketa & Yoshiaki Shoji & Hiromitsu Maeda & Takanori Fukushima & Shuichi Hiraoka, 2018. "Induced-fit expansion and contraction of a self-assembled nanocube finely responding to neutral and anionic guests," Nature Communications, Nature, vol. 9(1), pages 1-6, December.
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