ACS OMEGA, cilt.7, sa.14, ss.12186-12192, 2022 (SCI-Expanded)
Overexpression of serum amyloid A (SAA) can lead to a form of amyloidosis where the fibrils are made of SAA fragments, most often SAA(1-76). Using Replica Exchange with Tunneling, we study the conversion of a SAA(1-76) chain between the folded conformation and a fibril conformation. We find that the basins in the free energy landscape corresponding to the two motifs are separated by barriers of only about 2-3 k(B)T. Crucial for the assembly into the fibril structure is the salt bridge 26E-34K that provides a scaffold for forming the fibril conformation.