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Primeur weekly 2020-03-23

Crowd computing

Crowdsourced supercomputing project sets sights on coronavirus ...

Focus on Europe

LEXIS: novel computing systems at IT4Innovations and Leibniz Rechenzentrum (LRZ) ...

Exscalate4CoV supercomputing platform wins 3 million euro EU funding to hunt for new drugs against coronavirus pandemic ...

Open collaborative infrastructure to tackle public health emergencies ...

AMPERE Project: Strengthening European leadership in energy-efficiency and parallel computing ...

The European Commission offers significant support to Europe's AI excellence ...

Middleware

Atipa Technologies becomes the latest organisation to join the Bright Reseller Programme in North America ...

Hardware

Rittal announces its first HPC Direct Chip Cooling solution with ZutaCore ...

Intel scales neuromorphic research system to 100 million neurons ...

COVID-19 to have significant effect on worldwide semiconductor market in 2020, according to IDC ...

Foundry revenue estimated to grow by 30% YoY in 1Q20, while COVID-19 pandemic may hinder future market demand, according to TrendForce ...

MEGWARE to provide IBM Power in its Benchmark Center ...

Rescale partners with Google Cloud and Microsoft Azure to accelerate the race for COVID-19 vaccine with Cloud supercomputers for researchers ...

Applications

Cadence digital full flow optimized to deliver improved quality of results with up to 3x faster throughput ...

Supercomputers unlock reproductive mysteries of viruses and life ...

RIKEN is exploring the molecular dynamics of the new coronavirus ...

Rensselaer offers AiMOS supercomputing capabilities to battle COVID-19 ...

Scientists discover critical protein that lets COVID-19 virus hide from immune system ...

NVIDIA gives COVID-19 researchers free access to Parabricks ...

Pioneers of modern computer graphics recognized with ACM A.M. Turing Award ...

Data Science Institute alumni use machine learning to discover coronavirus treatments ...

Berkeley lab cosmologists are top contenders in machine learning challenge ...

New satellite-based algorithm pinpoints crop water use ...

Northern Data announces revenue and earnings forecast for 2020 ...

The Cloud

Qumulo offers free Cloud software to help medical and health care research organisations fight the COVID-19 outbreak ...

RIKEN is exploring the molecular dynamics of the new coronavirus


23 Mar 2020 Osaka - A team from the RIKEN Center for Biosystems Dynamics Research (BDR) in Osaka, Japan, have used the MDGRAPE-4A dedicated drug discovery supercomputer to analyze the structural dynamics of the main protease of SARS-CoV-2, the virus that causes the new coronavirus disease, COVID-19. The raw data from the simulation has been published on Mendeley Data for use by researchers around the world.

Proteases are one of the main types of enzymes, along with transcriptases and integrases, that viruses use to create new replicas of themselves. The protease allows the virus to reconstitute a new functional virus that can function outside the cell it has infected, by cleaving a large molecule called a polyprotein into individual, functional proteins. These enzymes are targets for protease inhibitors such as saquinavir and ritonavir, which are used to treat HIV infection.

The team used recent x-ray crystallography data on the structure of the new virus's main protease published by Liu et al , to create a molecular dynamics model, composed of 98.694 atoms including 29.712 water molecules. Computing the 10-microsecond-long simulation of the system took ten days on the MD-GRAPE-4A computer. The data show how protease exhibits relaxation and fluctuation in an aqueous solution. The BDR scientists hope that this data will help other researchers in the development of drugs that can target the SARS-CoV-2 virus's main protease. The data can be accessed from the Mendeley website.
Source: RIKEN

Back to Table of contents

Primeur weekly 2020-03-23

Crowd computing

Crowdsourced supercomputing project sets sights on coronavirus ...

Focus on Europe

LEXIS: novel computing systems at IT4Innovations and Leibniz Rechenzentrum (LRZ) ...

Exscalate4CoV supercomputing platform wins 3 million euro EU funding to hunt for new drugs against coronavirus pandemic ...

Open collaborative infrastructure to tackle public health emergencies ...

AMPERE Project: Strengthening European leadership in energy-efficiency and parallel computing ...

The European Commission offers significant support to Europe's AI excellence ...

Middleware

Atipa Technologies becomes the latest organisation to join the Bright Reseller Programme in North America ...

Hardware

Rittal announces its first HPC Direct Chip Cooling solution with ZutaCore ...

Intel scales neuromorphic research system to 100 million neurons ...

COVID-19 to have significant effect on worldwide semiconductor market in 2020, according to IDC ...

Foundry revenue estimated to grow by 30% YoY in 1Q20, while COVID-19 pandemic may hinder future market demand, according to TrendForce ...

MEGWARE to provide IBM Power in its Benchmark Center ...

Rescale partners with Google Cloud and Microsoft Azure to accelerate the race for COVID-19 vaccine with Cloud supercomputers for researchers ...

Applications

Cadence digital full flow optimized to deliver improved quality of results with up to 3x faster throughput ...

Supercomputers unlock reproductive mysteries of viruses and life ...

RIKEN is exploring the molecular dynamics of the new coronavirus ...

Rensselaer offers AiMOS supercomputing capabilities to battle COVID-19 ...

Scientists discover critical protein that lets COVID-19 virus hide from immune system ...

NVIDIA gives COVID-19 researchers free access to Parabricks ...

Pioneers of modern computer graphics recognized with ACM A.M. Turing Award ...

Data Science Institute alumni use machine learning to discover coronavirus treatments ...

Berkeley lab cosmologists are top contenders in machine learning challenge ...

New satellite-based algorithm pinpoints crop water use ...

Northern Data announces revenue and earnings forecast for 2020 ...

The Cloud

Qumulo offers free Cloud software to help medical and health care research organisations fight the COVID-19 outbreak ...