OBJECTIVE.
Professor Yuji Mochizuki of Rikkyo University’s Faculty of Science is playing a key role in the fight against COVID-19 by participating in a nationwide research program using the world’s fastest supercomputer, Fugaku.
Fugaku, the world’s fastest supercomputer. Photo courtesy of Riken.
Riken Center for Computational Science (R-CCS), Fugaku’s co-developer in partnership with Fujitsu, announced in April 2020 that it would grant priority access to the supercomputer to research projects likely to yield quick results that could help counter the spread of COVID-19.
Mochizuki, a professor of chemistry, was among scientists selected by R-CCS as well as Japan’s Ministry of Education, Culture, Sports, Science and Technology (MEXT) to participate in the program after he conducted research in the early days of COVID-19, before the pandemic was declared.
For that research, Mochizuki has been developing the fragment molecular orbital (FMO) program ABINIT-MP. His team has since been using it to perform applied calculations in efforts to help counter the pandemic by conducting simulations.
The researchers analyzed the detailed interactions of the COVID-19 main protease and an inhibitor based on FMO calculations, and within just one month they had published their findings in an article on ChemRxiv, the open access archive for chemistry preprints (the document was finally published as a peer reviewed paper in J. Chem. Inform. Model.).
https://chemrxiv.org/articles/Fragment_Molecular_Orbital_Based_Interaction_Analyses_on_COVID-19_Main_Protease_-_Inhibitor_N3_Complex_PDB_ID_6LU7_/11988120/1
The team used the supercomputer Fujitsu FX100 installed at Nagoya University, which was retired in March 2020, to make the calculations very quickly thanks to its high performance.
Following their selection to join the COVID-19 research program, Mochizuki’s team embarked on a project titled “Fragment molecular orbital calculations for COVID-19 proteins” using Fugaku, which is housed at the Riken Center for Computational Science (R-CCS) in Kobe.
Mochizuki said, “I am intended to make the utmost efforts to get useful simulation results in a timely manner and contribute to measures to counter the novel coronavirus together with collaborating researchers and students, utilizing the overwhelming computing power of the Fugaku.”
Mochizuki, a professor of chemistry, was among scientists selected by R-CCS as well as Japan’s Ministry of Education, Culture, Sports, Science and Technology (MEXT) to participate in the program after he conducted research in the early days of COVID-19, before the pandemic was declared.
For that research, Mochizuki has been developing the fragment molecular orbital (FMO) program ABINIT-MP. His team has since been using it to perform applied calculations in efforts to help counter the pandemic by conducting simulations.
The researchers analyzed the detailed interactions of the COVID-19 main protease and an inhibitor based on FMO calculations, and within just one month they had published their findings in an article on ChemRxiv, the open access archive for chemistry preprints (the document was finally published as a peer reviewed paper in J. Chem. Inform. Model.).
https://chemrxiv.org/articles/Fragment_Molecular_Orbital_Based_Interaction_Analyses_on_COVID-19_Main_Protease_-_Inhibitor_N3_Complex_PDB_ID_6LU7_/11988120/1
The team used the supercomputer Fujitsu FX100 installed at Nagoya University, which was retired in March 2020, to make the calculations very quickly thanks to its high performance.
Following their selection to join the COVID-19 research program, Mochizuki’s team embarked on a project titled “Fragment molecular orbital calculations for COVID-19 proteins” using Fugaku, which is housed at the Riken Center for Computational Science (R-CCS) in Kobe.
Mochizuki said, “I am intended to make the utmost efforts to get useful simulation results in a timely manner and contribute to measures to counter the novel coronavirus together with collaborating researchers and students, utilizing the overwhelming computing power of the Fugaku.”
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Sep 27, 2023
PRESS RELEASE