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Página principal > Artículos > Artículos publicados > Modeling Cu2+-Aβ complexes from computational approaches |
Fecha: | 2015 |
Resumen: | Amyloid plaques formation and oxidative stress are two key events in the pathology of the Alzheimer disease (AD), in which metal cations have been shown to play an important role. In particular, the interaction of the redox active Cu metal cation with Aβ has been found to interfere in amyloid aggregation and to lead to reactive oxygen species (ROS). A detailed knowledge of the electronic and molecular structure of Cu-Aβ complexes is thus important to get a better understanding of the role of these complexes in the development and progression of the AD disease. The computational treatment of these systems requires a combination of several available computational methodologies, because two fundamental aspects have to be addressed: the metal coordination sphere and the conformation adopted by the peptide upon copper binding. In this paper we review the main computational strategies used to deal with the Cu-Aβ coordination and build plausible Cu-Aβ models that will afterwards allow determining physicochemical properties of interest, such as their redox potential. |
Ayudas: | Agència de Gestió d'Ajuts Universitaris i de Recerca 2014/SGR-482 Ministerio de Economía y Competitividad CTQ2011-23336 Ministerio de Economía y Competitividad CTQ2011-24847 |
Derechos: | Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original. |
Lengua: | Anglès |
Documento: | Article ; recerca ; Versió publicada |
Materia: | Alzheimer disease ; Computational approach ; Computational methodology ; Computational strategy ; Metal coordination spheres ; Physicochemical property ; Reactive oxygen species ; Redox potentials |
Publicado en: | AIP advances, Vol. 5, Issue 9 (September 2015) , art. 92402, ISSN 2158-3226 |
12 p, 4.1 MB |