Request computing resource for Spike-ACE2 complex modeling of a thousand SARS-CoV-2 lineages

The COVID-19 pandemic caused by the SARS-CoV-2 virus has been going on for more than one year, causing inconceivable loss of lives and economic instability. Although many countries have deployed vaccines to protect people from the virus, genetic variants of SARS-CoV-2 have been emerging and circulating the world. SARS-CoV-2 initiates its entry into human cells by the receptor-binding domain of its Spike protein binding to the angiotensin-converting enzyme 2 (ACE2). Binding to the ACE2 receptor is a critical initial step for SARS-CoV-2 to enter into target cells. However, the current solved experimental structures for the Spike protein are all for lineage A, making molecular behavior research of the new lineage Spike-ACE2 complex impossible. In this project, we intend to use the D-I-TASSER to model all Spike proteins of the 1,257 lineages, and further check the binding affinity of those spike proteins with the human ACE2 receptor. D-I-TASSER is an extended algorithm based on our classic I-TASSER pipeline, which using deep-learning predicted spatial restraints fold protein. D-I-TASSER server was ranked as the best automatic protein structure folding server in CASP14. Although the PI’s lab has limited local computing resources, high-performance computing resources can significantly speed up this urgent and important project, which helps combat the pandemic as early as possible. To complete this project, we seek 8,639,296 Expanse CPU SUs and 628.5 GB storage.