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A combined experimental and molecular simulation study of factors influencing interaction of quinoa proteins–carrageenan

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dc.citation.titleInternational Journal of Biological Macromoleculeses
dc.citation.volume107es
dc.contributor.otherZepeda Rivera, Martha. Harvard University; United States: for English correction in the manuscript.
dc.contributor.otherRice University; United States: for the computing hours
dc.contributor.otherUniversity College Dublin; Ireland.
dc.creatorMontellano Duran, Natalia
dc.creatorSpelzini, Darío
dc.creatorWayllace, Natanel
dc.creatorBoeris, Valeria
dc.creatorBaroso da Silva, Fernando
dc.date.accessioned2018-06-08T16:53:38Z
dc.date.available2018-06-08T16:53:38Z
dc.date.issued2018-02-01
dc.descriptionThe interaction between quinoa proteins isolate (QP isolate) and the negatively charged polysaccharide ι-Carragennan (Carr) as a function of pH was studied. Experimental measurements as turbidity, hydrophobic surface, ζ-potential, and hydrodynamic size were carried out. Associative interaction between QP and Carr was found in the pH range between 1 and 2.9. When both molecules are negatively charged (pH > 5,5), a pure Coulombic repulsion regime is observed and the self-association of QP due to the Carr exclusion is proposed. In the intermediate pH range, the experimental data suggests that the charge regulation mechanism can overcome the electrostatic repulsion that may take place (and an attraction between QP and Carr can still be observed). Computational simulations by means of free energy derivatives using the Monte Carlo method were carried out to better understand the interaction mechanism between QP and Carr. QP was modeled as a single protein using one of the major proteins, Chenopodin (Ch), and Carr was modeled as a negatively charged polyelectrolyte (NCP) chain, both in the cell model framework. Simulation results showed attractive interactions in agreement with the experimental data.es
dc.description.filFil: Montellano Duran, Natalia. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Área Fisicoquímica; Argentina.es
dc.description.filFil: Montellano Duran, Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET); Argentina.es
dc.description.filFil: Spelzini, Darío. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Área Fisicoquímica; Argentina.es
dc.description.filFil: Spelzini, Darío. Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET); Argentina.es
dc.description.filFil: Spelzini, Darío. Universidad Católica Argentina. Facultad Católica de Química e Ingeniería del Rosario; Argentina.es
dc.description.filFil: Wayllace, Natanel. Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET); Argentina.es
dc.description.filFil: Wayllace, Natanel. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Área Fisicoquímica; Argentina.es
dc.description.filFil: Boeris, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET); Argentina.es
dc.description.filFil: Boeris, Valeria. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Área Fisicoquímica; Argentina.es
dc.description.filFil: Boeris, Valeria. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; Argentina.es
dc.description.filFil: Baroso da Silva, Fernando. University College Dublin. School of Physics. Institute for Discovery and CECAM-IRL; Ireland.es
dc.description.filFil: Baroso da Silva, Fernando. University of São Paulo. School of Pharmaceutical Sciences at Ribeirão Preto. Department of Physics and Chemistry; Brazil.es
dc.description.filFil: Baroso da Silva, Fernando. North CarolinaState University. Department of Chemical and Biomolecular Engineering; United States.es
dc.description.sponsorshipConsejo Nacional de Investigaciones Científicas y Técnicas (CONICET)es
dc.description.sponsorshipAgencia Nacional de Promoción Científica y Tecnológica, PICT 2014-1571es
dc.description.sponsorshipUniversidad Nacional de Rosario, BIO385, BIO430es
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP), Grant no. 2015/ 16116-3es
dc.description.sponsorshipUniversity of São Paulo, NAP-CatSinQ (Research Core in Catalysis and Chemical Synthesis)es
dc.formatapplication/pdf
dc.format.extent949-956es
dc.identifier.issn0141-8130es
dc.identifier.urihttp://hdl.handle.net/2133/11424
dc.language.isoenges
dc.publisherElsevieres
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S0141813017319864?via%3Dihubes
dc.relation.publisherversionhttps://dx.doi.org/10.1016/j.ijbiomac.2017.09.076es
dc.rightsopenAccesses
dc.rights.holderMontellano Duran, Nataliaes
dc.rights.holderSpelzini, Daríoes
dc.rights.holderWayllace, Nataneles
dc.rights.holderBoeris, Valeriaes
dc.rights.holderBaroso da Silva, Fernandoes
dc.rights.holderUniversidad Nacional de Rosarioes
dc.rights.holderElsevieres
dc.rights.textAtribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)es
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es*
dc.subjectCarrageenanes
dc.subjectQuinoa Proteinses
dc.subjectComplex Formationes
dc.titleA combined experimental and molecular simulation study of factors influencing interaction of quinoa proteins–carrageenanes
dc.typearticle
dc.typeartículo
dc.typeacceptedVersion
lom.educational.contextSuperior no universitarioes
lom.educational.contextGradoes
lom.educational.contextPosgradoes
lom.educational.contextCentro CyTes
lom.educational.difficultyDificiles
lom.educational.interactivitymixtaes
lom.educational.typicalAgeRangetodas las edadeses

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