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Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study

We studied the translocation of polyelectrolyte (PE) chains driven by an electric field through a pore by means of molecular dynamics simulations of a coarse-grained HP model mimicking high salt conditions. Charged monomers were considered as polar (P) and neutral monomers as hydrophobic (H). We con...

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Autores principales: Kim, Seowon, Lee, Nam-Kyung, Chae, Min-Kyung, Johner, Albert, Park, Jeong-Man
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10255193/
https://www.ncbi.nlm.nih.gov/pubmed/37299349
http://dx.doi.org/10.3390/polym15112550
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author Kim, Seowon
Lee, Nam-Kyung
Chae, Min-Kyung
Johner, Albert
Park, Jeong-Man
author_facet Kim, Seowon
Lee, Nam-Kyung
Chae, Min-Kyung
Johner, Albert
Park, Jeong-Man
author_sort Kim, Seowon
collection PubMed
description We studied the translocation of polyelectrolyte (PE) chains driven by an electric field through a pore by means of molecular dynamics simulations of a coarse-grained HP model mimicking high salt conditions. Charged monomers were considered as polar (P) and neutral monomers as hydrophobic (H). We considered PE sequences that had equally spaced charges along the hydrophobic backbone. Hydrophobic PEs were in the globular form in which H-type and P-type monomers were partially segregated and they unfolded in order to translocate through the narrow channel under the electric field. We provided a quantitative comprehensive study of the interplay between translocation through a realistic pore and globule unraveling. By means of molecular dynamics simulations, incorporating realistic force fields inside the channel, we investigated the translocation dynamics of PEs at various solvent conditions. Starting from the captured conformations, we obtained distributions of waiting times and drift times at various solvent conditions. The shortest translocation time was observed for the slightly poor solvent. The minimum was rather shallow, and the translocation time was almost constant for medium hydrophobicity. The dynamics were controlled not only by the friction of the channel, but also by the internal friction related to the uncoiling of the heterogeneous globule. The latter can be rationalized by slow monomer relaxation in the dense phase. The results were compared with those from a simplified Fokker–Planck equation for the position of the head monomer.
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spelling pubmed-102551932023-06-10 Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study Kim, Seowon Lee, Nam-Kyung Chae, Min-Kyung Johner, Albert Park, Jeong-Man Polymers (Basel) Article We studied the translocation of polyelectrolyte (PE) chains driven by an electric field through a pore by means of molecular dynamics simulations of a coarse-grained HP model mimicking high salt conditions. Charged monomers were considered as polar (P) and neutral monomers as hydrophobic (H). We considered PE sequences that had equally spaced charges along the hydrophobic backbone. Hydrophobic PEs were in the globular form in which H-type and P-type monomers were partially segregated and they unfolded in order to translocate through the narrow channel under the electric field. We provided a quantitative comprehensive study of the interplay between translocation through a realistic pore and globule unraveling. By means of molecular dynamics simulations, incorporating realistic force fields inside the channel, we investigated the translocation dynamics of PEs at various solvent conditions. Starting from the captured conformations, we obtained distributions of waiting times and drift times at various solvent conditions. The shortest translocation time was observed for the slightly poor solvent. The minimum was rather shallow, and the translocation time was almost constant for medium hydrophobicity. The dynamics were controlled not only by the friction of the channel, but also by the internal friction related to the uncoiling of the heterogeneous globule. The latter can be rationalized by slow monomer relaxation in the dense phase. The results were compared with those from a simplified Fokker–Planck equation for the position of the head monomer. MDPI 2023-05-31 /pmc/articles/PMC10255193/ /pubmed/37299349 http://dx.doi.org/10.3390/polym15112550 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kim, Seowon
Lee, Nam-Kyung
Chae, Min-Kyung
Johner, Albert
Park, Jeong-Man
Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study
title Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study
title_full Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study
title_fullStr Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study
title_full_unstemmed Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study
title_short Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study
title_sort translocation of hydrophobic polyelectrolytes under electrical field: molecular dynamics study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10255193/
https://www.ncbi.nlm.nih.gov/pubmed/37299349
http://dx.doi.org/10.3390/polym15112550
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