Computational modeling of the interaction of silver nanoparticles with the lipid layer of the skin

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dc.careerEscuela de Ciencias Químicases
dc.category.authorprincipales
dc.contributor.authorMeneses Olmedo, Lorena Maribel
dc.contributor.authorPilaquinga Flores, María Fernanda
dc.contributor.correspondingMeneses Olmedo, Lorena Maribeles
dc.countryEcuadores
dc.date.accessioned2023-11-04T21:45:37Z
dc.date.available2023-11-04T21:45:37Z
dc.date.issued2018
dc.dedication.authorTCes
dc.description.abstractSilver nanoparticles are recognized for numerous physical, biological, and pharmaceutical applications. Their main uses in the medical field comprise diagnostic and therapeutic applications. In this project, the interaction between silver nanoparticles and the lipid layer of the skin was studied in order to know how nanoparticles behave when they are in contact with the skin. Energies of the silver nanoparticles were calculated through the optimization of silver clusters using density functional theory implemented in the Gaussian program 09W. Biological molecules such as glucose, stearic acid, palmitic acid, and quercetin present in coated nanoparticles and in the skin were also optimized. The silver clusters containing 6 atoms were proven to be the most stable complexes. Moreover, a study of molecular orbital describing HOMO interactions of the clusters was performed showing that the electronic density was around the silver cluster. Molecular dynamics simulation was performed using Abalone program. Silver nanoparticles seemed to have very good clearance properties in our molecular dynamics simulation because over a certain period of time, the silver cluster got far away from the biological molecules.es
dc.facultyCiencias Exactas y Naturaleses
dc.id.author1002429411es
dc.id.author1715307110es
dc.id.type1es
dc.identifier.doihttp://dx.doi.org/10.1155/2018/4927017es
dc.identifier.issn1687-9511
dc.identifier.urihttps://www.proquest.com/docview/2057029303es
dc.identifier.urihttps://repositorio.puce.edu.ec/handle/123456789/6092
dc.indexed.databaseScimago Journal Rankes
dc.list.authorsFabara, A., Cuesta, S., Pilaquinga, F., & Meneses, L.es
dc.magazine.pageRange1-9es
dc.magazine.titleJournal of Nanotechnologyes
dc.magazine.volumeChapter9es
dc.rightsOpenAccesses
dc.statepublishedes
dc.subjectModelo computacionales
dc.subjectNanopartículases
dc.titleComputational modeling of the interaction of silver nanoparticles with the lipid layer of the skines
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