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dc.contributor.authorHossain, S.I.
dc.contributor.authorGandhi, N.S.
dc.contributor.authorHughes, Zak E.
dc.contributor.authorSaha, S.C.
dc.date.accessioned2021-02-15T11:08:47Z
dc.date.accessioned2021-02-17T11:12:10Z
dc.date.available2021-02-15T11:08:47Z
dc.date.available2021-02-17T11:12:10Z
dc.date.issued2021-02-02
dc.identifier.citationHossain SI, Gandhi NS, Hughes ZE et al (2021) Computational Studies of Lipid-Wrapped Gold Nanoparticle Transport Through Model Lung Surfactant Monolayers. Journal of Physical Chemistry B. 125(5): 1392-1401.en_US
dc.identifier.urihttp://hdl.handle.net/10454/18346
dc.descriptionYesen_US
dc.description.abstractColloidal nanoparticles, such as gold nanoparticles (AuNPs), are promising materials for the delivery of hydrophilic drugs via the pulmonary route. The inhaled nanoparticle drug carriers primarily deposit in lung alveoli and interact with the alveolar surface known as lung surfactants. Therefore, it is vital to understand the interactions of nanocarriers with the surfactant layer. To understand the interactions at the molecular level, here we simulated model lung surfactant monolayers with phospholipid (PL)-wrapped AuNPs at the vacuum-water interface using coarse-grained molecular dynamics simulations. The PL-wrapped AuNPs quickly adsorbed into the surfactant layer, altered the structural properties of the monolayer, and at high concentrations initiated the compressed monolayer to collapse/buckle. Among the surfactant monolayer lipid components, cholesterol adsorbed to the AuNPs preferentially over PL species. The position of the adsorbed PL-AuNPs within the monolayer, and subsequent monolayer perturbation, vary depending on the monolayer phase, monolayer composition, and species of PL used as a ligand. Information provided by these molecular dynamic simulations helps to rationalize why some colloidal nanoparticles work better as nanocarriers than others and aid the design of new ones, to avoid biological toxicity and improve efficacy for pulmonary drug delivery.en_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttps://doi.org/10.1021/acs.jpcb.0c09518en_US
dc.rights© 2021 ACS. This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry B, copyright © American Chemical Society after peer-review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.0c09518.en_US
dc.subjectMetal nanoparticlesen_US
dc.subjectPeptidesen_US
dc.subjectProteinsen_US
dc.subjectMonolayersen_US
dc.subjectCholesterolen_US
dc.subjectSurfactantsen_US
dc.titleComputational Studies of Lipid-Wrapped Gold Nanoparticle Transport Through Model Lung Surfactant Monolayersen_US
dc.status.refereedYesen_US
dc.date.Accepted2021-01-21
dc.typeArticleen_US
dc.date.EndofEmbargo2022-02-03
dc.type.versionAccepted manuscript
dc.description.publicnotesThe full-text of this article will be released for public view at the end of the publisher embargo on 3 Feb 2022.
dc.date.updated2021-02-15T11:08:49Z
refterms.dateFOA2021-02-17T11:13:01Z
dc.openaccess.statusGreenen_US


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