Unraveling disease mechanisms using molecular modeling of bio-interfaces.

Abstract

Diseases often arise or are regulated through the interaction of various biomolecular compounds, influenced by the catalytic or aggregation behavior of key proteins. Independent of the type of interaction partners, experimentally identified interfaces can often not be resolved to the detailed molecular level. We therefore show multiple examples of how disease mechanisms found in experiments can be explained by biophysical modeling approaches, focusing on protein-protein and more complex protein-glycan interactions.