Disaggregation Simulation Analysis on Distinct Aβ40 Fibril Models

Disaggregation Simulation Analysis on Distinct Aβ40 Fibril Models

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Aβ40 peptides form oligomers that later aggregate into a plaque, which is deemed to be a leading cause of Alzheimer’s Disease. Its non-crystalline morphology has limited an understanding of comprehensive structural study. In this research, computational biomolecular simulations were performed in the following order: solvent and ion addition in a box, energy minimization of protein, equilibration, and periodic boundary condition disaggregation of a monomer from fibril. The result founded the two-fold model is 25% more stable in the simulation environment, and the steric zippers held on most tightly until 220 ps of simulation. The study supports the previous findings that two-fold aggregate Aβ40 is more stable at 310 K and discusses further how much contribution steric-zipper and hydrogen bonding are making.
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Aβ40 peptides form oligomers that later aggregate into a plaque, which is deemed to be a leading cause of Alzheimer’s Disease. Its non-crystalline morphology has limited an understanding of comprehensive structural study. In this research, computational biomolecular simulations were performed in the following order: solvent and ion addition in a box, energy minimization of protein, equilibration, and periodic boundary condition disaggregation of a monomer from fibril. The result founded the two-fold model is 25% more stable in the simulation environment, and the steric zippers held on most tightly until 220 ps of simulation. The study supports the previous findings that two-fold aggregate Aβ40 is more stable at 310 K and discusses further how much contribution steric-zipper and hydrogen bonding are making.
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