Computational Prediction of the Reactivity Sites of Alzheimer Amyloid b-Peptides Ab40 and Ab42

Author(s): Juan Frau and Daniel Glossman-Mitnik

Alzheimer’s illness is an advanced nervous syndrome that is connected to the existence of extracellular senile plaques. The extracellular senile plaques are predominantly composed of 40-42 residues of amino acid comprising polypeptides identified as b-peptides. The Theory of Chemical Reactivity together with MEDT (Molecular Electron Density Theory) and Conceptual DFT have been used to determine descriptors that permitted the forecast of the sites of reactivity of the Alzheimer amyloidb-Peptides Ab40 and Ab42 through QM:MM calculations with the ONIOM methodology.

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