• Multiscale simulation
    of nanostructure formation

    How do (bio-)polymers control nucleation and crystal growth? How do protein and peptide aggregates form? Molecular dynamics simulation can address fundamental questions about nanostructure formation. (Trendberichte Chemie)

  • Advanced Sampling of
    Disordered Peptides

    Dimensionality reduction is used to characterize the conformational space of intrinsically disordered peptides, to identify biologically important conformational transitions, and to systematically expand phase space exploration. (J. Chem. Theory Comput.)

  • Multiscale simulations
    of virus capsids

    Breaking a virus: molecular level failure modes of a viral capsid are identified by multiscale modeling. Analysis of the simulated rupture process allows to propose a mechanistic assembly model in  agreement with experimental data. (Eur. Phys. J. Spec. Top.)