Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations
Nanoplastics, small plastic particles smaller than microplastics, have been suggested to have a wide-range of unique interactions when they encounter lipid membranes. Recent studies have demonstrated that the smaller size of nanoplastic particles may allow them to penetrate and dissolve in lipid mem...
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2025
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| _version_ | 1852017576314404864 |
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| author | Zeke A. Piskulich (9930265) |
| author2 | Zeev Rosenzweig (2229268) Qiang Cui (214006) |
| author2_role | author author |
| author_facet | Zeke A. Piskulich (9930265) Zeev Rosenzweig (2229268) Qiang Cui (214006) |
| author_role | author |
| dc.creator.none.fl_str_mv | Zeke A. Piskulich (9930265) Zeev Rosenzweig (2229268) Qiang Cui (214006) |
| dc.date.none.fl_str_mv | 2025-08-14T23:54:43Z |
| dc.identifier.none.fl_str_mv | 10.1021/acs.jpcb.5c03171.s002 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/media/Polystyrene-Induced_Dehydration_of_Lipid_Membranes_Insights_from_Atomistic_Simulations/29916762 |
| dc.rights.none.fl_str_mv | CC BY-NC 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biophysics Biochemistry Medicine Cell Biology Genetics Molecular Biology Space Science Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified present results provide present authors found atomistic simulations nanoplastics local lipid environment local hydration environment polystyrene nanoparticles penetrated grained simulations suggested gel phase transition encounter lipid membranes local hydration present simulations simulations observed present work polystyrene nanoparticles lipid vesicles lipid membranes membrane phase unique interactions thus suggesting taking place smaller size recent study recent studies possible explanation polystyrene within polymer chains particles impact laurdan within induced dehydration included laurdan explicit incorporation containing membranes |
| dc.title.none.fl_str_mv | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations |
| dc.type.none.fl_str_mv | Dataset Media info:eu-repo/semantics/publishedVersion dataset |
| description | Nanoplastics, small plastic particles smaller than microplastics, have been suggested to have a wide-range of unique interactions when they encounter lipid membranes. Recent studies have demonstrated that the smaller size of nanoplastic particles may allow them to penetrate and dissolve in lipid membranes. Following this penetration, however, there is not yet a clear picture of how such particles impact the local lipid environment. A recent study by the present authors found that when lipid vesicles that included laurdan, a fluorescent dye molecule typically thought to report on the membrane phase, were exposed to polystyrene nanoparticles, they exhibited a concentration-dependent blue shift consistent with a fluid-to-gel phase transition. However, coarse-grained simulations suggested that no such transition was taking place; instead, the simulations observed that polymer chains from the polystyrene nanoparticles penetrated into the liposome membrane. In the present work, we use all-atom molecular dynamics simulations to demonstrate that the inclusion of polystyrene within a lipid membrane causes significant changes to the local hydration and structure of that membrane while maintaining the membrane phase. Specifically, through the explicit incorporation of laurdan within the present simulations, we demonstrate that the local hydration environment of the dye molecule changes significantly but continuously as membranes are exposed to polystyrene, thus suggesting a possible explanation for the previously reported experimental observation. The present results provide a picture of the complex heterogeneity generated within polymer-containing membranes. |
| eu_rights_str_mv | openAccess |
| id | Manara_9a7d29fd2f627d0c94de8dbd34cba627 |
| identifier_str_mv | 10.1021/acs.jpcb.5c03171.s002 |
| network_acronym_str | Manara |
| network_name_str | ManaraRepo |
| oai_identifier_str | oai:figshare.com:article/29916762 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY-NC 4.0 |
| spelling | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic SimulationsZeke A. Piskulich (9930265)Zeev Rosenzweig (2229268)Qiang Cui (214006)BiophysicsBiochemistryMedicineCell BiologyGeneticsMolecular BiologySpace ScienceChemical Sciences not elsewhere classifiedPhysical Sciences not elsewhere classifiedpresent results providepresent authors foundatomistic simulations nanoplasticslocal lipid environmentlocal hydration environmentpolystyrene nanoparticles penetratedgrained simulations suggestedgel phase transitionencounter lipid membraneslocal hydrationpresent simulationssimulations observedpresent workpolystyrene nanoparticleslipid vesicleslipid membranesmembrane phaseunique interactionsthus suggestingtaking placesmaller sizerecent studyrecent studiespossible explanationpolystyrene withinpolymer chainsparticles impactlaurdan withininduced dehydrationincluded laurdanexplicit incorporationcontaining membranesNanoplastics, small plastic particles smaller than microplastics, have been suggested to have a wide-range of unique interactions when they encounter lipid membranes. Recent studies have demonstrated that the smaller size of nanoplastic particles may allow them to penetrate and dissolve in lipid membranes. Following this penetration, however, there is not yet a clear picture of how such particles impact the local lipid environment. A recent study by the present authors found that when lipid vesicles that included laurdan, a fluorescent dye molecule typically thought to report on the membrane phase, were exposed to polystyrene nanoparticles, they exhibited a concentration-dependent blue shift consistent with a fluid-to-gel phase transition. However, coarse-grained simulations suggested that no such transition was taking place; instead, the simulations observed that polymer chains from the polystyrene nanoparticles penetrated into the liposome membrane. In the present work, we use all-atom molecular dynamics simulations to demonstrate that the inclusion of polystyrene within a lipid membrane causes significant changes to the local hydration and structure of that membrane while maintaining the membrane phase. Specifically, through the explicit incorporation of laurdan within the present simulations, we demonstrate that the local hydration environment of the dye molecule changes significantly but continuously as membranes are exposed to polystyrene, thus suggesting a possible explanation for the previously reported experimental observation. The present results provide a picture of the complex heterogeneity generated within polymer-containing membranes.2025-08-14T23:54:43ZDatasetMediainfo:eu-repo/semantics/publishedVersiondataset10.1021/acs.jpcb.5c03171.s002https://figshare.com/articles/media/Polystyrene-Induced_Dehydration_of_Lipid_Membranes_Insights_from_Atomistic_Simulations/29916762CC BY-NC 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/299167622025-08-14T23:54:43Z |
| spellingShingle | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations Zeke A. Piskulich (9930265) Biophysics Biochemistry Medicine Cell Biology Genetics Molecular Biology Space Science Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified present results provide present authors found atomistic simulations nanoplastics local lipid environment local hydration environment polystyrene nanoparticles penetrated grained simulations suggested gel phase transition encounter lipid membranes local hydration present simulations simulations observed present work polystyrene nanoparticles lipid vesicles lipid membranes membrane phase unique interactions thus suggesting taking place smaller size recent study recent studies possible explanation polystyrene within polymer chains particles impact laurdan within induced dehydration included laurdan explicit incorporation containing membranes |
| status_str | publishedVersion |
| title | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations |
| title_full | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations |
| title_fullStr | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations |
| title_full_unstemmed | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations |
| title_short | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations |
| title_sort | Polystyrene-Induced Dehydration of Lipid Membranes: Insights from Atomistic Simulations |
| topic | Biophysics Biochemistry Medicine Cell Biology Genetics Molecular Biology Space Science Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified present results provide present authors found atomistic simulations nanoplastics local lipid environment local hydration environment polystyrene nanoparticles penetrated grained simulations suggested gel phase transition encounter lipid membranes local hydration present simulations simulations observed present work polystyrene nanoparticles lipid vesicles lipid membranes membrane phase unique interactions thus suggesting taking place smaller size recent study recent studies possible explanation polystyrene within polymer chains particles impact laurdan within induced dehydration included laurdan explicit incorporation containing membranes |