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In this study, we conducted Density Functional Theory calculations comparing the binding energy of the copper- Amyloid-beta complex to the binding energies of potential chelation materials. We used the first-coordination sphere of the truncated high-pH Amyloid-beta protein subject to computational limits. Binding energy and charge transfer calculations were evaluated for copper’s interaction with potential chelators: monolayer boron nitride, monolayer molybdenum disulfide, and monolayer silicene. Silicene produced the highest binding energies to copper, and the evidence of charge transfer between copper and the monolayer proves that there is a strong ionic bond present. Although our three monolayers did not directly present chelation potential, the absolute differences between the binding energies of the silicene binding sites and the Amyloid-beta binding site were minimal proving that further research in silicene chelators may be useful for therapy in Alzheimer’s disease.
This version is much more focused. We eliminated much of the motivational text and focused on delivering our results in a concise manner. We trimmed the size of our manuscript including the title and the abstract. We also put more emphasis on the chelation materials instead of the amyloid-beta aggregation.
Amyloid-Beta Low pH and High pH metal interactions
The etotal represents the total energy of the complex