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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...

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Detalles Bibliográficos
Autores principales: Wang, Yuane, Mou, Xuankang, Ji, Yongyun, Pan, Fan, Li, Shiben
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
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.
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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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