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Coupling Effects of Electrostatic Interactions and Salt Concentration Gradient in Polymer Translocation through a Nanopore: A Coarse-Grained Molecular Dynamics Simulations Study

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dc.contributor.author DABHADE, AKASH en_US
dc.contributor.author CHAUHAN, AKSHAY en_US
dc.contributor.author CHAUDHURY, SRABANTI en_US
dc.date.accessioned 2022-12-09T05:55:58Z
dc.date.available 2022-12-09T05:55:58Z
dc.date.issued 2023-02 en_US
dc.identifier.citation ChemPhysChem, 24(4), e202200666. en_US
dc.identifier.issn 1439-4235 en_US
dc.identifier.issn 1439-7641 en_US
dc.identifier.uri https://doi.org/10.1002/cphc.202200666 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/7490
dc.description.abstract We study the influence of polymer pore interactions and focus on the role played by the concentration gradient of salt in the translocation of polyelectrolytes (PE) through nanopores explicitly using coarse-grained Langevin dynamics simulations. The mean translocation time is calculated by varying the applied voltage, the pH, and the salt concentration gradient. Changing the pH can alter the electrostatic interaction between the protein pore and the polyelectrolyte chain. The polymer pore interaction is weakened by the increase in the strength of the externally applied electric field that drives translocation. Additionally, the screening effect of the salt can reduce the strong charge-charge repulsion between the PE beads which can make translocation faster. The simulation results show there can be antagonistic or synergistic coupling between the salt concentration-induced screening effect and the drift force originating from the salt concentration gradient thereby affecting the translocation time. Our simulation results are explained qualitatively with free energy calculations. en_US
dc.language.iso en en_US
dc.publisher Wiley en_US
dc.subject Coarse grained en_US
dc.subject Molecular dynamics en_US
dc.subject Polyelectrolyte en_US
dc.subject Salt concentration gradient en_US
dc.subject Translocation en_US
dc.subject 2023 en_US
dc.title Coupling Effects of Electrostatic Interactions and Salt Concentration Gradient in Polymer Translocation through a Nanopore: A Coarse-Grained Molecular Dynamics Simulations Study en_US
dc.type Article en_US
dc.contributor.department Dept. of Chemistry en_US
dc.identifier.sourcetitle ChemPhysChem en_US
dc.publication.originofpublisher Foreign en_US


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