COVID-19 related trajectory data of 10 microseconds all atom molecular dynamics simulation of SARS-CoV-2 dimeric main protease

Published: 27 April 2020| Version 2 | DOI: 10.17632/vpps4vhryg.2
Contributors:
Teruhisa S. KOMATSU,
Yohei Koyama,
Noriaki OKIMOTO,
Gentaro MORIMOTO,
Yousuke Ohno,
Makoto Taiji

Description

Raw trajectory data (GROMACS format) of 10 microseconds all atom molecular dynamics simulation of COVID-19 related SARS-CoV-2 dimeric main protease without ligand based on PDB 6LU7, were caclulated on a special purpose computer, MDGRAPE-4A, at RIKEN BDR, JAPAN. We can observe relaxation dynamics and fluctuations of the dimeric protease over the microseconds timescale. We hope that this raw data can help drug development efforts targeting the SARS-CoV-2 main protease. Preparation details and summaries will be submitted to "Data in Brief". More data might be added as new version or another dataset.

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Categories

Virus, Drug, Molecular Dynamics

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