Relevance of silica surface morphology in ampyra adsorption: insights from quantum chemical calculations

cic.isFulltext true es
cic.isPeerReviewed true es
cic.lugarDesarrollo Universidad Nacional del Sur es
cic.version info:eu-repo/semantics/publishedVersion es
dc.date.accessioned 2020-10-07T13:53:22Z
dc.date.available 2020-10-07T13:53:22Z
dc.identifier.uri https://digital.cic.gba.gob.ar/handle/11746/10680
dc.title Relevance of silica surface morphology in ampyra adsorption: insights from quantum chemical calculations en
dc.type Artículo es
dcterms.abstract Theoretical calculations are performed using the Vienna Ab-initio simulation package (VASP) to understand the mechanisms that control the adsorption of Ampyra drug on the different crystallographic planes of bcristobalite: the hydroxylated (111) and (100) surfaces. The Ampyra-silica interaction is most favored on the (100) surface where the entire ring of the molecule interacts with the surface while on the (111) face, lesser exchange and fewer non-polar atoms are involved. Calculations show that the interactions mainly occur at the interface between the Ampyra and the closest silanol groups, according to the formation of the Hbonding interactions. The results indicate that the H-bonds have an important influence on the adsorption of the Ampyra. In consequence, adsorption on the (111) surface is observed to a lesser extent than on the (100) surface according the smaller hydroxyl density. en
dcterms.creator.author Noseda Grau, Emilia es
dcterms.creator.author Román, G. es
dcterms.creator.author Díaz Compañy, Andrés Carlos Daniel es
dcterms.creator.author Brizuela, G. es
dcterms.creator.author Juan, A. es
dcterms.creator.author Simonetti, S. es
dcterms.extent 4415-4421 es
dcterms.identifier.other doi:10.1039/c8ra08792j es
dcterms.isPartOf.issue no. 9 es
dcterms.isPartOf.series RSC Advances es
dcterms.issued 2019
dcterms.language Inglés es
dcterms.license Atribución 4.0 Internacional es
dcterms.subject Ampyra en
dcterms.subject Adsorption en
dcterms.subject VASP en
dcterms.subject.materia Ciencias Físicas es
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