Computer simulation studies of abnormal protein aggregation

This paper describes computer modelling studies using classical Molecular Dynamics techniques and their derivative methods such as umbrella sampling and coarse grain simulations to study protein behaviour in various environments causing their partial unfolding and aggregation. We present an overview of a series of theoretical studies which provided fundamental insights into the molecular mechanisms of self assembly of apolipoprotein C-II (ApoC-II) which is involved in blood lipid transport and shows a tendency to misfold and aggregate into insoluble amyloid fibrils.