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Macromolecules such as proteins carry out the functions of all life at the microscopic level. As such, they are of particular interest for life science in academia and industry. Macromolecules are not static however and typically do not function in isolation. Their interactions and dynamics are therefore of critical importance for our understanding of how they work, but also for how their function or dysfunction can be manipulated, for example, for therapeutic purposes. Numerous experimental techniques can be used to probe various aspects of these dynamics, each with their own specific requirements, limitations, and advantages. Complementing experiments are advanced computational methods that can provide insights where current experiments fall short. Our research harness and develop such computational methods to reveal the dynamics and interactions of macromolecules, and to ultimately understand their function and role in cellular life.