In Silico COVID19

Computational study to guide the development of new SARS-CoV-2 detection hyper-spectral platforms

Project awarded by PRACE Support to Mitigate IMpact of COVID-19 Pandemic with 40 million hours on the Juliot-Curie supercomputer during 6 months. The objetive is to conduct in silico studies related with SAR-CoV-2 infectivity and inactivation based in immobilazed highly neutralizing monoclonal antibodies in different surfaces.

- Silica and gold substrates with different antibodies (CR3022 and S309). A comparative study among different antibodies and its orientation/interaction with silica and gold surfaces as part of the sandwich silica-antibody-virion-antibody-goldNP detector will be done.
- Interface Antibody–SARS-CoV-2 spike (S) glycoprotein. Antibody specificity and interactions between the epitopes of different antibodies and the antigen will be studied and compared.
- Virus inactivation by adsortion and posterior denaturalization in inorganic (MgO) and organic (PET polymer) surfaces will be modelled.”

Agency: Partnership for Advanced Computing in Europe (PRACE); private company.

The project in the media: UPC Press Room, CIT UPC.

CR3022 monoclonal antibody immobilized on a gold surface.	The glycosylated spike protein of SARS-CoV-2 virus.