Effects of Nanoplastics on Lipid Membranes and Vice Versa: Insights from All-Atom Molecular Dynamics Simulations.

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry B Pub Date : 2025-04-03 Epub Date: 2025-02-13 DOI:10.1021/acs.jpcb.4c08361
Anderson D S Duraes, Elaine L Jiao, Wenlin Zhang
{"title":"Effects of Nanoplastics on Lipid Membranes and Vice Versa: Insights from All-Atom Molecular Dynamics Simulations.","authors":"Anderson D S Duraes, Elaine L Jiao, Wenlin Zhang","doi":"10.1021/acs.jpcb.4c08361","DOIUrl":null,"url":null,"abstract":"<p><p>We compute the potential of mean force (PMF) between semicrystalline polyethylene (PE) nanoplastics (NPLs) and model POPC and DPPC bilayers, which approximate in vivo membranes, using atomistic simulations. Our work shows that atomistic resolution is required to characterize the NPL and lipid interactions. By analyzing the PMF, we demonstrate that the mechanical properties of membranes, rather than NPL semicrystalline morphologies, govern NPL-membrane interactions. Resistance to NPL penetration arises from the elastic energy of the membrane deformation. The flexible POPC membranes resist NPL translocation, and the brittle DPPC membranes fracture under stress. Using an elastic free energy model, we approximate effective repulsions between lipid membranes and NPLs of various sizes. Our mean first-passage time analysis shows that even small, bare NPLs cannot easily penetrate brittle lipid membranes via passive diffusion, even at high concentrations. However, eco-coronas or other mechanisms, such as endocytosis, may still facilitate the cellular uptake of NPLs and MPLs. While semicrystalline morphologies do not directly impact NPL translocation, they do influence NPL behavior within lipid membranes upon translocation. Semicrystalline NPLs remain intact within lipid membranes, whereas amorphous NPLs can dissolve into the hydrophobic core and alter the elastic properties of the membrane.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"3385-3395"},"PeriodicalIF":2.8000,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry B","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpcb.4c08361","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/13 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

Abstract

We compute the potential of mean force (PMF) between semicrystalline polyethylene (PE) nanoplastics (NPLs) and model POPC and DPPC bilayers, which approximate in vivo membranes, using atomistic simulations. Our work shows that atomistic resolution is required to characterize the NPL and lipid interactions. By analyzing the PMF, we demonstrate that the mechanical properties of membranes, rather than NPL semicrystalline morphologies, govern NPL-membrane interactions. Resistance to NPL penetration arises from the elastic energy of the membrane deformation. The flexible POPC membranes resist NPL translocation, and the brittle DPPC membranes fracture under stress. Using an elastic free energy model, we approximate effective repulsions between lipid membranes and NPLs of various sizes. Our mean first-passage time analysis shows that even small, bare NPLs cannot easily penetrate brittle lipid membranes via passive diffusion, even at high concentrations. However, eco-coronas or other mechanisms, such as endocytosis, may still facilitate the cellular uptake of NPLs and MPLs. While semicrystalline morphologies do not directly impact NPL translocation, they do influence NPL behavior within lipid membranes upon translocation. Semicrystalline NPLs remain intact within lipid membranes, whereas amorphous NPLs can dissolve into the hydrophobic core and alter the elastic properties of the membrane.

求助全文
约1分钟内获得全文 求助全文
来源期刊
CiteScore
5.80
自引率
9.10%
发文量
965
审稿时长
1.6 months
期刊介绍: An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信