During year 2020 we not only obtained substantial results in our active research lines but also we started a new research line on the interaction between the SARS-CoV-2 virus and materials. It is also remarkable that all our publications during this year have been featured in one or several ways such as editor’s choice or highlighted in Chemistry World or Scilight. In our traditional field of magnetic nanoparticles we have published a featured review of our works in magnetophoresis. In our traditional research line of self-assembly, we have obtained new results by combining implicit solvent DFT calculations and force field Molecular Dynamics.

We have demonstrated that the unexpected self-assembly behavior of certain molecules (COSAN) is due a charge separation in water between a polar and apolar region, as in classical surfactants. Using Reactive Molecular Dynamics we have unveiled the role of metal surfaces in de-fluorination of fluorinated buckyballs. Concerning the new line of the interaction of the new SARS-CoV-2 virus and surfaces, it has to be emphasized that this is a topic of fundamental importance, given the role of interfaces in many aspects of virus transmission, from filters and face masks to surface contamination.

Since the interaction of the SARS-CoV-2 virus with the environment is mediated by its large protruding spike S protein that covers the viral particle (hence the name “corona”), we have considered the interaction of the S protein (protruding from a virion) with different materials.We found that graphite substantially deforms the spike protein of the virus. On the contrary, the spike protein adsorbs over cellulose with little deformation, by forming hydrogen bonds between its receptor binding domain and adjacent residues and the cellulose (some of them mediated by hydration).