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Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study
The interaction between macromolecular chains and phospholipid membranes in aqueous solution was investigated using dissipative particle dynamics simulations. Two cases were considered, one in which the macromolecular chains were pulled along parallel to the membrane surfaces and another in which th...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10420874/ https://www.ncbi.nlm.nih.gov/pubmed/37570760 http://dx.doi.org/10.3390/molecules28155790 |
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author | Wang, Yuane Mou, Xuankang Ji, Yongyun Pan, Fan Li, Shiben |
author_facet | Wang, Yuane Mou, Xuankang Ji, Yongyun Pan, Fan Li, Shiben |
author_sort | Wang, Yuane |
collection | PubMed |
description | The interaction between macromolecular chains and phospholipid membranes in aqueous solution was investigated using dissipative particle dynamics simulations. Two cases were considered, one in which the macromolecular chains were pulled along parallel to the membrane surfaces and another in which they were pulled vertical to the membrane surfaces. Several parameters, including the radius of gyration, shape factor, particle number, and order parameter, were used to investigate the interaction mechanisms during the dynamics processes by adjusting the pulling force strength of the chains. In both cases, the results showed that the macromolecular chains undergo conformational transitions from a coiled to a rod-like structure. Furthermore, the simulations revealed that the membranes can be damaged and repaired during the dynamic processes. The role of the pulling forces and the adsorption interactions between the chains and membranes differed in the parallel and perpendicular pulling cases. These findings contribute to our understanding of the interaction mechanisms between macromolecules and membranes, and they may have potential applications in biology and medicine. |
format | Online Article Text |
id | pubmed-10420874 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-104208742023-08-12 Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study Wang, Yuane Mou, Xuankang Ji, Yongyun Pan, Fan Li, Shiben Molecules Article The interaction between macromolecular chains and phospholipid membranes in aqueous solution was investigated using dissipative particle dynamics simulations. Two cases were considered, one in which the macromolecular chains were pulled along parallel to the membrane surfaces and another in which they were pulled vertical to the membrane surfaces. Several parameters, including the radius of gyration, shape factor, particle number, and order parameter, were used to investigate the interaction mechanisms during the dynamics processes by adjusting the pulling force strength of the chains. In both cases, the results showed that the macromolecular chains undergo conformational transitions from a coiled to a rod-like structure. Furthermore, the simulations revealed that the membranes can be damaged and repaired during the dynamic processes. The role of the pulling forces and the adsorption interactions between the chains and membranes differed in the parallel and perpendicular pulling cases. These findings contribute to our understanding of the interaction mechanisms between macromolecules and membranes, and they may have potential applications in biology and medicine. MDPI 2023-07-31 /pmc/articles/PMC10420874/ /pubmed/37570760 http://dx.doi.org/10.3390/molecules28155790 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 Wang, Yuane Mou, Xuankang Ji, Yongyun Pan, Fan Li, Shiben Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study |
title | Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study |
title_full | Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study |
title_fullStr | Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study |
title_full_unstemmed | Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study |
title_short | Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study |
title_sort | interaction of macromolecular chain with phospholipid membranes in solutions: a dissipative particle dynamics simulation study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10420874/ https://www.ncbi.nlm.nih.gov/pubmed/37570760 http://dx.doi.org/10.3390/molecules28155790 |
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