ACE2 and infection: Although the spike protein was deformed by all types of 2D nanomaterials and it showed less affinity to interact with ACE2, the deformation of the spike protein by functionalized (-) p-doped graphene resulted in the following: (i) the lowest absolute energy, (ii) the lowest compactness, (iii) the highest contact area with aqueous media, and (iv) the most fluctuations, making it the best 2D nanomaterials among others to stop the replication of SARS-CoV-2 at the infection site.