Synucleinopathies are a group of neurodegenerative disorders that affects millions of people worldwide. Abnormal aggregation of a-synuclein (α-syn) protein in Lewy body inclusion is implicated in the pathogenesis of various neurodegenerative disorders such as Parkinson’s disease, multiple system atrophy, dementia with Lewy-bodies and Lewy body variants of Alzheimer’s disease (AD). These disorders are clinically characterized by memory and cognitive impairment, a decline in motor or autonomic functions. The process of conversion of α-syn into fibril is complex involving various intermediates and oligomeric forms occurring at an early stage of aggregation which subsequently leads to fibrillation. However, understanding the folding process of monomeric α-syn is important to study the aggregation process because it plays an important role in the formation of small oligomers at very early stages. The knowledge of free energy landscapes and conformations accessible to monomeric α-syn can shed light on the mechanism of the aggregation process. The central amino acids from 35 to 97 (62 residues) of α-syn monomer play a major role in fibril formation and take up a unique Greek-key topology. We use replica-exchange molecular dynamics simulations to determine the folding landscape of α-syn fragment (35 – 97) with an all-atom peptide model and explicit solvent. The results include secondary structure analysis and dependence of these properties at different temperatures.<br/>

Determining the free energy landscape of α-synuclein (35-97) using molecular dynamics

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.