Coarse-grained and All-atom Simulations towards the Early and Late Steps of Amyloid Fibril Formation

Alzheimer's disease is the most common neurodegenerative disease. Experiments and computer simulations can complement one another to provide a full and in-depth understanding of many aspects in the amyloid field at the atomistic level. Here, we review results of our coarse-grained and all-atom simulations in aqueous solution aimed at determining: 1) early aggregation steps of short linear peptides; 2) nucleation size number; 3) solution structure of the Ab1-40/Ab1-42 wild-type dimers; 4) impact of FAD (familial forms of Alzheimer's disease) mutations on the structure of Ab1-40/Ab1-42 dimers; and 5) impact of protective mutations on the structure of Ab1-40/Ab1-42 dimers.