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

Abstract 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 (PM...

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Autores principales:	Yitong Zheng, Cheng Lin, Jin-Si Zhang, Zhi-Jie Tan
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d513f4b05a1148acae6680bae6586f5e
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spelling	oai:doaj.org-article:d513f4b05a1148acae6680bae6586f5e2021-12-02T12:33:05ZIon-mediated interactions between like-charged polyelectrolytes with bending flexibility10.1038/s41598-020-78684-62045-2322https://doaj.org/article/d513f4b05a1148acae6680bae6586f5e2020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-78684-6https://doaj.org/toc/2045-2322Abstract 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.Yitong ZhengCheng LinJin-Si ZhangZhi-Jie TanNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-11 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yitong Zheng Cheng Lin Jin-Si Zhang Zhi-Jie Tan Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
description	Abstract 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.
format	article
author	Yitong Zheng Cheng Lin Jin-Si Zhang Zhi-Jie Tan
author_facet	Yitong Zheng Cheng Lin Jin-Si Zhang Zhi-Jie Tan
author_sort	Yitong Zheng
title	Ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
title_short	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_sort	ion-mediated interactions between like-charged polyelectrolytes with bending flexibility
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/d513f4b05a1148acae6680bae6586f5e
work_keys_str_mv	AT yitongzheng ionmediatedinteractionsbetweenlikechargedpolyelectrolyteswithbendingflexibility AT chenglin ionmediatedinteractionsbetweenlikechargedpolyelectrolyteswithbendingflexibility AT jinsizhang ionmediatedinteractionsbetweenlikechargedpolyelectrolyteswithbendingflexibility AT zhijietan ionmediatedinteractionsbetweenlikechargedpolyelectrolyteswithbendingflexibility
_version_	1718393887667519488

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

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