SARS-CoV-2 Inhibition, Host Selection and Next-Move Prediction Through High-Performance Computing.

We will fight SARS-CoV2 by using massive high-performance computing. Thanks to the recently published X-Ray structures, we will unveil the physico-chemical properties of the viral spike protein, those of the human ACE2 receptor and those of the complex they form to permit virus to infect cells and spread. This information, well implemented with knowledge-based bioinformatics techniques, will help us to understand the mechanism of viral entrance into the cell and what are the "next evolutionary moves" of the CoV family. Unbiased tajectories along with extensive free-energy calculation would help to identify new "druggable spots" (not detectable by crystallography). On this knowledge, we will start a drug discovery effort (of commercially available drugs first) to inhibit the interaction between the virus and the human host, hence impeding virus internalization and spread.