Modeling and dynamics of biomolecules on cellular scales

The main goal of the proposed research is to understand how cellular environments impact biomolecular structure, dynamics, and function. More specifically, emphasis will be placed on understanding enzyme function in the cellular context, interactions of cellular environments with membranes, and the interaction\ of liquid-liquid phase separated condensates with cytoplasmic environments. The research will employ computational tools for modeling and simulations of biomolecular systems. Multiscale modeling and novel machine learning tools will be developed to complement and enhance traditional computational approaches so that the biological questions can be addressed more efficiently. Connections to experiment will be made via collaboration. The insights gained from this work will increase our fundamental understanding of biological function and disease at the molecular level under consideration of cellular environments. Based on these insights, it is expected that it will become possible to develop rational drug design protocols targeting a variety of diseases that fully consider the cellular context.