We investigate the link between structure, dynamics, and function of biological macromolecules by means of computer simulations. To that end, we develop and apply efficient computational methods to study biomolecular systems at the atomistic and coarse-grained level, mostly using classical molecular dynamics (MD) type simulations. Our group is also part of the RESOLV cluster of excellence, Solvation Science@RUB. Have a look at Research for more details.