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Molecular dynamics simulations of the folding structure of a thermoresponsive 2-dimethylaminoethyl methacrylate oligomer in the globule state

Polymer Journal volume 55, pages 85–93 (2023)Cite this article

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Abstract

The conformational changes of molecular chains in a polymer significantly affect the hydrophobicity, biocompatibility, and stimuli responsiveness. Herein, the folding behavior of a poly(2-dimethylaminoethyl methacrylate) (PDMAEMA) surrounded by water molecules was evaluated using molecular dynamics simulations over a wide temperature range (280–360 K). The PDMAEMA chain was simplified as a linear 30 mer with alternately protonated side chains. The radius of gyration (Rg) of the 30 mer was calculated to confirm that it formed a globule state at higher temperatures; the Rg values diminished unexceptionally to ca. 10 Å at higher temperatures (≥320 K), indicating that the DMAEMA oligomer formed a globule structure above the previously reported lower critical solution temperature of a PDMAEMA gel (~308–313 K). Furthermore, radial distribution functions (RDFs) around the geometric center of the 30 mer were evaluated; they indicated that protonated amine groups surrounded the aggregated deprotonated amine groups in the globule state. The calculation of RDFs around the geometric center of a simplified oligomer chain described here is a highly reliable strategy for evaluating the folding behavior of stimuli-responsive polymer gels during coil-to-globule transitions at the molecular level.

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Acknowledgements

This work was supported by the Salt Science Research Foundation (grant no. 1811) and JSPS KAKENHI (grant no. 19K05120).

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Authors and Affiliations

  1. Department of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya, 466-8555, Japan

    Ryo Nagumo, Kazuma Nishikawa & Shuichi Iwata

  2. Department of Life Science and Applied Chemistry, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya, 466-8555, Japan

    Ryo Nagumo, Ayaka Sato, Atsushi Ogita & Shuichi Iwata

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  1. Ryo Nagumo
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Correspondence to Ryo Nagumo.

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Nagumo, R., Nishikawa, K., Sato, A. et al. Molecular dynamics simulations of the folding structure of a thermoresponsive 2-dimethylaminoethyl methacrylate oligomer in the globule state. Polym J 55, 85–93 (2023). https://doi.org/10.1038/s41428-022-00705-0

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