The effect of ligands on the unfolding of human apo-myoglobin: a molecular dynamics study

Protein interaction with other molecules and its integrity of function depends on thestructure of the protein. There are some factors that affect the functional foldedconformations of proteins [1] and cause protein unfolding. Indeed unfolding effect may leadto developing new β-sheet conformations and some abnormal arrangement in proteinstructure called amyloids [2]. Amyloids are insoluble fibrils of proteins disrupting proteinfunction and causing some diseases such as diabetes mellitus type 2 and Alzheimer’s disease.Thus investigating the factors leading to amyloid formation is an important issue.