Simulation, theory, and software development for anisotropic systems


Mikael Lund (leader), Anna Stradner, Andrew Jackson, Jan Skov Pedersen


Predicting the solution structure of complex molecular systems such as anisotropic colloids, proteins, viruses etc. pose a particular challenge due to intermolecular interactions between solutes, co-solutes, and solvent. Molecular simulations and approximate theory offer routes to generate configurational space from which thermally averaged scattering intensities measured in static scattering experiments as well as intermediate scattering functions obtained in quasielastic scattering experiments can be evaluated. While there exist numerous solutions for spherical particles with centrosymmetric interaction potentials, this is not the case for anisotropic shapes and interactions. The proposed activity aims to bring together researchers working with this endeavour in order to share ideas and advance the methological toolbox for analysing, understanding, and predicting experiment.