Self-assembled supramolecular materials, where individual monomers connect spontaneously via non-covalent interactions, have recently emerged as versatile alternatives to covalent materials thanks to their superior and bio-inspired properties (self-healing, responsiveness, dynamics, etc.).

Synthetic water-soluble supramolecular materials are particularly interesting for various applications, especially in biological environments. A few relevant examples include polymeric micelles, synthetic supramolecular polymers, vesicles, tubes, etc. However, the design principles to obtain supramolecular aterials with controlled properties in water are not well understood. 

Recently, we have used molecular modeling to study various supramolecular materials. Used in synergy with the experiments, in silico simulations have been proven extremely useful to study self-assembly, and to understand the properties of complex nanostructures, dynamic supramolecular polymers and timuli-responsive supramolecular assemblies.

In this presentation, a few examples will be discussed where molecular simulations allowed to look at self-assembled systems from a privileged point of view: a virtual microscope with atomic resolution supporting characterization, understanding, and, overall, the experimental practice.