Simulating charged macromolecules - what are the current challenges:

The talk will give a short introduction into the Whys and Hows of the presently used implicit solvent models to simulate charged macromolecules. This includes simulations which are dealing with static observables like solution structure, or conformations and aggregates. We then show how one can extend the methods to treat dynamical questions like electrophoretic mobilities via mesoscopic hydrodynamics methods like a Lattice-Boltzmann fluid that is coupled to the particles. We describe some examples for charged colloids and polyelectrolytes, and will finish with some recent algorithmic developments that allow us to efficiently compute electrostatic interactions in the presence of arbitrary shaped dielectric boundaries. This opens up possibilities to study electrostatic effects in solid state nanopores.