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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-07-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/15/5790 |
| _version_ | 1797586321656512512 |
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| author | Yuane Wang Xuankang Mou Yongyun Ji Fan Pan Shiben Li |
| author_facet | Yuane Wang Xuankang Mou Yongyun Ji Fan Pan Shiben Li |
| author_sort | Yuane Wang |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-11T00:20:38Z |
| format | Article |
| id | doaj.art-8490fd41dce74c27aa162374446e246b |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T00:20:38Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-8490fd41dce74c27aa162374446e246b2023-11-18T23:18:55ZengMDPI AGMolecules1420-30492023-07-012815579010.3390/molecules28155790Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation StudyYuane Wang0Xuankang Mou1Yongyun Ji2Fan Pan3Shiben Li4Department of Physics, Wenzhou University, Wenzhou 325035, ChinaDepartment of Physics, Wenzhou University, Wenzhou 325035, ChinaDepartment of Physics, Wenzhou University, Wenzhou 325035, ChinaSchool of Data Science and Artificial Intelligence, Wenzhou University of Technology, Wenzhou 325035, ChinaDepartment of Physics, Wenzhou University, Wenzhou 325035, ChinaThe 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.https://www.mdpi.com/1420-3049/28/15/5790macromolecular chainphospholipid membranepulling forcedynamic process |
| spellingShingle | Yuane Wang Xuankang Mou Yongyun Ji Fan Pan Shiben Li Interaction of Macromolecular Chain with Phospholipid Membranes in Solutions: A Dissipative Particle Dynamics Simulation Study Molecules macromolecular chain phospholipid membrane pulling force dynamic process |
| 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 | macromolecular chain phospholipid membrane pulling force dynamic process |
| url | https://www.mdpi.com/1420-3049/28/15/5790 |
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