Modeling and Simulation of Chemical Senses


Our research group aims at understanding how chemical compounds present in food are detected in the human body at the molecular level and how such interactions can have an impact on human health. This research is carried out in collaboration with the Ernesto Illy Foundation and illy caffè S.p.A (Trieste, Italy).

We also investigate ion channels and transporters essential for information processing in the brain. This research is carried out in close collaboration with our colleagues at IBI-1 and ZEA-3 and atthe DFG-funded Research Unit DynIon.

We apply a diverse range of computational techniques, from molecular modeling to docking and molecular dynamics simulations, including hybrid/multiscale approaches. Hence, we strongly collaborate with our colleagues at INM-9/IAS-5 developing the corresponding codes and webservers.

Research Topics

  • Molecular modeling
  • Multiscale simulation
  • Chemical sensing
  • Ion channels
  • Transporters


Dr. Mercedes Alfonso-Prieto


Building 16.15 / Room 3001

+49 2461/61-8934


  • Meyer, M., Jurek, B., Alfonso-Prieto, M., Ribeiro, R., Milenkovic, V. M., Winter, J., Hoffmann, P., Wetzel, C. H., Giorgetti, A., Carloni, P., Neumann, I. D. (2022) Mol. Psych. 27, 907–917 (Link)

  • Alfonso-Prieto, M. (2021) J. Membr. Biol. 254, 343-352 (Link)

  • Nin-Hill, A., Mueller, N. P. F., Molteni, C. , Rovira, C., Alfonso-Prieto, M. (2021) Intl. J. Mol. Sci. 22, 12072 (Link)

  • Chiariello, M. G., Alfonso-Prieto, M., Ippoliti, E., Fahlke, Ch., Carloni P. (2021) J. Phys. Chem. Lett. 12, 4415-4420 (Link)

  • Alfonso-Prieto, M., Biarnés, X., Vidossich, P., Rovira, C. (2009) J. Am. Chem. Soc., 131, 11751-11761 (Link)

Research Software or other Community Services

Last Modified: 17.01.2023