The Reactivity Sites of Amyloid β-Peptides Aβ40 and Aβ42 in Alzheimer’s Disease: Computational Prediction

Alzheimer’s disease is a degenerative nervous system ailment caused by extracellular senile plaques. Extracellular senile plaques are usually made up of 40-42 residues of -peptides, which are amino acid-containing polypeptides. The Theory of Chemical Reactivity, MEDT (Molecular Electron Density Theory), and Conceptual DFT were used to find descriptors that allowed QM:MM calculations with the ONIOM methodology to predict the sites of reactivity of the Alzheimer amyloid β-peptides Aβ40 and Aβ42.

Author (S) Details

Juan Frau
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.

Daniel Glossman-Mitnik
Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Laboratorio Virtual Nanocosmos, Chihuahua, Chih 31136, Mexico.

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