Large-scale FMO-MP2 calculations of the spike protein droplet model

The spike protein of SARS-CoV-2 is a challenging target of theoretical approaches. Here we report a benchmark study of the spike protein droplet model by the fragment molecular orbital (FMO) at the second-order Møller-Plesset perturbation (MP2) level on the Fugaku supercomputer. One hundred structure samples from molecular dynamics (MD) simulations were used for both the closed and open forms of this protein (PDB-IDs 6XLU and 6XM0 respectively). The naive number of total fragments is about 20 thousand, and the job time per structure was about 2 hours with 8 racks of Fugaku.