Covid: Over 4 thousand simulations ran on ENEA supercomputer to fight COVID-19

Over 4 thousand complex numerical simulations were performed by Italian research institutes wishing to join ENEA in the fight against Covid-19 to exploit the processing power of the  supercomputer CRESCO6, which in 2018 entered the TOP500 ranking of the world's most powerful computational machines.

One year after being made available for free, CRESCO6 has developed simulations of molecular dynamics (Molecular Dynamics - MD) and computational fluid dynamics (CFD), aimed both at identifying molecules for new drugs effective against the virus and studying its indoor spread.

"the HPC - High Performance Computing technology has accelerated innovation in many economy and knowledge sectors and today it’s proving very useful in the research on medicines and vaccines and medical data processing", pointed out  Massimo Celino, researcher at the ENEA Division “Development of Information Technology Systems and the ICT”.

In 2020, 70% of CRESCO6 available computing capacity was used by ENEA for in-house project activities, while the remaining 30% was made available to external research institutes that had collaboration agreements with the Agency.

"CRESCO6 is one of the most powerful computing devices in Italy, capable of performing up to 1.4 million billion mathematical operations per peak second (400 computing nodes with more than 20,000 cores), currently extensively used to implement ENEA projects in the energy and the environment sectors “, Celino said.

CRESCO6, operating at the ENEA Portici Research Center (Naples), is mainly used in the development of locally accurate climate change and air pollution forecast models, the study of new materials for production and storage of clean energy, simulations for the management of critical infrastructures, biotechnology, computational chemistry, fluid dynamics for the aerospace sector, development of codes for nuclear fusion.

It’s still possible to submit a request to access ENEA computational resources by writing to: crescoforcovid19@enea.it

For more information please contact:

Massimo Celino, ENEA – Division “Development of Information Technology Systems and the  ICT, massimo.celino@enea.it

Scientific research based on CRESCO6 data

A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease
https://dx.doi.org/10.1021/acs.jctc.0c00634

Targeting the SARS-CoV-2 spike glycoprotein prefusion conformation: virtual screening and molecular dynamics simulations applied to the identification of potential fusion inhibitors
https://www.sciencedirect.com/science/article/abs/pii/S016817022030383X