The inter and intra-cellular signaling, the molecular recognition event of sensing devices, and the interaction between nanomaterials and living matter are all complex phenomena whose investigation can strongly benefit of effective computational modeling. In particular, the synergistic combination of theoretical and experimental approaches allows one to understand and to dissect the subtle structure-property relationships that influence the effectiveness and the specificity of the system of  interest.

By pursuing the aim of a direct comparison between experiments and simulations, the activity aims at developing a valuable tool for supporting the interpretation of ambiguous laboratory outputs and for driving the design of new materials toward new experimental directions.