Difference in dimer conformation between amyloid-β(1-42) and (1-43) proteins: Replica exchange molecular dynamics simulations in water

Most stable conformation of the solvated Aβ(1−43) dimer determined by the ab initio FMO calculations. The monomers 1 and 2 are shown in red and blue, respectively, and green dot-lines indicate hydrogen-bond interactions. Monomer-1 shown in red has a ring-shaped structure by the hydrogen bond between Thr43 and Arg5.