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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.
dc.identifier.urihttp://hdl.handle.net/10454/18346
dc.descriptionYes
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.
dc.language.isoen
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.
dc.subjectMetal nanoparticles
dc.subjectPeptides
dc.subjectProteins
dc.subjectMonolayers
dc.subjectCholesterol
dc.subjectSurfactants
dc.titleComputational Studies of Lipid-Wrapped Gold Nanoparticle Transport Through Model Lung Surfactant Monolayers
dc.status.refereedYes
dc.date.Accepted2021-01-21
dc.typeArticle
dc.type.versionAccepted manuscript
dc.identifier.doihttps://doi.org/10.1021/acs.jpcb.0c09518
dc.rights.licenseUnspecified
dc.date.updated2021-02-15T11:08:49Z
refterms.dateFOA2021-02-17T11:13:01Z
dc.openaccess.statusopenAccess


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