J. Park, B. Kahng (Korea), and W. Hwang (USA)
Tau protein, AcPHF6 peptide, β-sheet self-assembly, MD simulation, multi-scale modeling, Alzheimer’s disease
We examined hierarchically self-assembled β-sheet fil aments consisting of a six-residue tau-derived peptide (AcPHF6) using atomistic modeling and molecular dynam ics (MD) simulations. First, relative stability was deter mined among possible association patterns between two β-sheet monolayers. This allowed us to identify the most probable conformations either in bilayers or laterally asso ciated tapes. We further considered assembly into extended bilayers made up of four β-sheets, which yielded two most probable patterns. These may serve as building blocks for larger assemblies such as nanotubes or laminated tapes ob served in experiments. Our modeling and simulation ap proaches can thus be applied to various self-assembled β sheet structures and find how intermolecular interactions affect the large-scale organization of the filaments.
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