From single proteins to efficient simulation models of the cytoplasm.

Abstract

The properties of biomolecules in crowded in-cell environments are governed by interactions that range from repulsive volume exclusions to non-specific transient binding and molecular recognition. Entropic volume exclusion and its impact on biomolecules can be estimated using analytical theory, but transient binding and molecular recognition further depend on electrostatics, hydrogen bonds, van der Waals forces and solvent-mediated interactions. These interactions strongly depend on microscopic details on the molecular scale, which impedes the development of general theories. Instead, computer simulations provide a useful tool to interpret in-cell experiments and to expand our understanding of biomolecular crowding.