A project which plans to utilize BigDFT to study potential inhibitors of the SARS-CoV-2 virus was approved as a Pilot Study Project for the new Fugaku supercomputer [1]. The Fugaku supercomputer, hosted at the RIKEN Center for Computational Science, features a novel Fujitsu A64FX CPU and is currently the fastest supercomputer in the world. This computational power will be exploited by BigDFT to perform full quantum mechanical modeling of the main protease of the SARS-CoV-2 virus in complex with a large database of potential inhibitors. For an overview of what kinds of scientific information can be derived from a BigDFT calculation of biological systems, we recommend the recent review Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations [2].
References:
[1] High Performance Computing Infrastructure of Japan [see here]
[2] The Journal of Chemical Physics 2020 152 (19) 194110, DOI
