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Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility

Ion-mediated interactions between polyelectrolytes (PEs) are crucial to the properties of flexible biopolymers such as nucleic acids and proteins but the effect of PE flexibility on such interactions has not been explicitly addressed until now. In this work, the potentials of mean force (PMFs) betwe...

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Autores principales: Zheng, Yitong, Lin, Cheng, Zhang, Jin-Si, Tan, Zhi-Jie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7726156/
https://www.ncbi.nlm.nih.gov/pubmed/33299024
http://dx.doi.org/10.1038/s41598-020-78684-6
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author Zheng, Yitong
Lin, Cheng
Zhang, Jin-Si
Tan, Zhi-Jie
author_facet Zheng, Yitong
Lin, Cheng
Zhang, Jin-Si
Tan, Zhi-Jie
author_sort Zheng, Yitong
collection PubMed
description Ion-mediated interactions between polyelectrolytes (PEs) are crucial to the properties of flexible biopolymers such as nucleic acids and proteins but the effect of PE flexibility on such interactions has not been explicitly addressed until now. In this work, the potentials of mean force (PMFs) between like-charged PEs with different bending flexibility have been investigated by Monte Carlo simulations and a cylindrical confinement around each PE was involved to model two PEs in an array. We found that in the absence of trivalent salt, the PMFs between like-charged PEs in an array are apparently repulsive while the bending flexibility can visibly decrease the repulsive PMFs. With the addition of high trivalent salt, the PMFs become significantly attractive whereas the attractive PMFs can be apparently weakened by the bending flexibility. Our analyses reveal that the effect of bending flexibility is attributed to the increased PE conformational space, which allows the PEs to fluctuate away to decrease the monovalent ion-mediated repulsion or to weaken the trivalent ion-mediated attraction through disrupting trivalent ion-bridging configuration. Additionally, our further calculations show that the effect of bending flexibility on the ion-mediated interactions is less apparent for PEs without cylindrical confinement.
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spelling pubmed-77261562020-12-14 Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility Zheng, Yitong Lin, Cheng Zhang, Jin-Si Tan, Zhi-Jie Sci Rep Article Ion-mediated interactions between polyelectrolytes (PEs) are crucial to the properties of flexible biopolymers such as nucleic acids and proteins but the effect of PE flexibility on such interactions has not been explicitly addressed until now. In this work, the potentials of mean force (PMFs) between like-charged PEs with different bending flexibility have been investigated by Monte Carlo simulations and a cylindrical confinement around each PE was involved to model two PEs in an array. We found that in the absence of trivalent salt, the PMFs between like-charged PEs in an array are apparently repulsive while the bending flexibility can visibly decrease the repulsive PMFs. With the addition of high trivalent salt, the PMFs become significantly attractive whereas the attractive PMFs can be apparently weakened by the bending flexibility. Our analyses reveal that the effect of bending flexibility is attributed to the increased PE conformational space, which allows the PEs to fluctuate away to decrease the monovalent ion-mediated repulsion or to weaken the trivalent ion-mediated attraction through disrupting trivalent ion-bridging configuration. Additionally, our further calculations show that the effect of bending flexibility on the ion-mediated interactions is less apparent for PEs without cylindrical confinement. Nature Publishing Group UK 2020-12-09 /pmc/articles/PMC7726156/ /pubmed/33299024 http://dx.doi.org/10.1038/s41598-020-78684-6 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Zheng, Yitong
Lin, Cheng
Zhang, Jin-Si
Tan, Zhi-Jie
Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
title Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
title_full Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
title_fullStr Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
title_full_unstemmed Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
title_short Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
title_sort ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7726156/
https://www.ncbi.nlm.nih.gov/pubmed/33299024
http://dx.doi.org/10.1038/s41598-020-78684-6
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AT tanzhijie ionmediatedinteractionsbetweenlikechargedpolyelectrolyteswithbendingflexibility