Multiscale Modeling and Simulations of Subneuronal Signaling


Our goal is to model the key-mechanisms regulating subneuronal molecular signaling. Signaling is sustained by a complex network of molecular interactions involving thousands of different partners. Geometrical constraints, partners localisation, membrane composition, diffusion, crowding, short- and long-range protein-protein and protein-ligand interactions, internal protein dynamics and mutations combine all together and control the signaling. This is an intrinsically multiscale problem, both in space and time. To reach meaningful system sizes and simulation lengths, while achieving the relevant level of granularity, we develop statistical physics-based schemes bridging atomistic and mesoscale models as well as hybrid all-atom/coarse grained models.

Research Topics

  • Postsynaptic signal transduction
  • Multiscale simulations
  • Mesoscale modeling
  • Generalized-Langevin Dynamics
  • Multiparticle Collision Dynamics
  • Hybrid All Atom/Coarse Grained Dynamics


Dr. Vania Calandrini


Building 16.15 / Room 3003

+49 2461/61-8938



  • “Long-Range Electrodynamic Interactions between Proteins (LINkS)”, 2021-2025, FET OPEN call, funded by H2020. Leader of WP1, “Out-of-equilibrium THz spectroscopy“.
  • Modeling of Collective Transport Phenomena relevant to Neural Cascades”, 2020-2022, Vernetzungsdoktoranden call, funded by FZJ. Co-leaded by Prof. J. K. Dhont and Prof. G. Nägele (IBI-4).
  • “Generalized Langevin Equation-based simulations for mesoscale description of neural cascades”, 2018-2021 SSD call, funded by FZJ and RWTH Aachen University. Co-leaded by Prof. B. Stamm (RWTH).
Selected Publications

Last Modified: 12.06.2024