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Katrine Kirkeby Skeby (a), Emad Tajkhorshid (b) and Birgit Schitt (a) (a.Department of Chemistry, iNANO, and inSPIN centers, Aarhus University, b. Department of Biochemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois.)
Molecular dynamics simulation uses physical and empirically based models to describe the movements of a molecular system at atomic level. It is a unique method, in having high spatial as well as temporal resolution. We have utilized this to investigate a molecular system at a level of detail otherwise unattainable. Severe diseases such as Alzheimer’s Disease and Type 2 Diabetes are characterized by misfolding of an amyloid protein. The amyloid protein interacts with cell membranes during the misfolding process, eventually killing the cells. The misfolding happens very fast, which makes the membrane-peptide interactions extremely difficult to study experimentally. Here, we use a highly mobile membrane model to capture the membrane binding events of amylin, the peptide involved in Type 2 Diabetes, allowing visualization of structures which have previously not been possible.http://chem.au.dk/en/research/research-areas/theoreticalchemistry/biomodelling/