Data-Driven Multiscale Modeling of Self-Assembly and Hierarchical Structural Formation in Biological Macro-Molecular Systems: Pyruvate Dehydrogenase Complex

Macro-molecular self-assembly and hierarchical structural formation are crucial for a variety of systems in nature and technology. Especially biological systems often rely on a specific structural organization to enable their function. Examples are multi-enzyme complexes enabling catalytic activity through structure-based phenomena such as metabolic channeling or the self-assembly of virus capsids necessary for transport of the genetic material and overall infection process. This project attempts to improve understanding and modeling capabilities of such systems by developing a multiscale modeling methodology for self-assembly on the scales of micro-meters and milli-second including a data-driven parameterization approach. As model systems the hepatitis B core antigen (HBcAg) and pyruvate dehydrogenase complex (PDC) are used, which feature a macro-molecular self-assembly crucial in enabling their function.