Foldingathome COVID-19 Datasets

alchemical free energy calculations biomolecular modeling coronavirus COVID-19 foldingathome health life sciences molecular dynamics protein SARS-CoV-2 simulations structural biology

Description

Folding@home is a massively distributed computing project that uses biomolecular simulations to investigate the molecular origins of disease and accelerate the discovery of new therapies. Run by the Folding@home Consortium, a worldwide network of research laboratories focusing on a variety of different diseases, Folding@home seeks to address problems in human health on a scale that is infeasible by another other means, sharing the results of these large-scale studies with the research community through peer-reviewed publications and publicly shared datasets. During the COVID-19 epidemic, Folding@home focused its resources on understanding the vulernabilities in SARS-CoV-2, the virus that causes COVID-19 disease, and working closely with a number of experimental collaborators to accelerate progress toward effective therapies for treating COVID-19 and ending the pandemic. In the process, it created the world's first exascale distributed computing resource, enabling it to generate valuable scientific datasets of unprecedented size. More information about Folding@home's COVID-19 research activities at the Folding@home COVID-19 page. In addition to working directly with experimental collaborators and rapidly sharing new research findings through preprint servers, Folding@home has joined other researchers in committing to rapidly share all COVID-19 research data, and has joined forces with AWS and the Molecular Sciences Software Institute (MolSSI) to share datasets of unprecented side through the AWS Open Data Registry, indexing these massive datsets via the MolSSI COVID-19 Molecular Structure and Therapeutics Hub. This repository contains several major datasets from this effort and comprises the single largest collection of molecular simulation data ever released.

Update Frequency

Datasets will be updated periodically as additional simulations are completed.

License

CC0

Documentation

https://github.com/FoldingAtHome/coronavirus

Managed By

Folding@home // The Folding@home Consortium

See all datasets managed by Folding@home](https://foldingathome.org) // The [Folding@home Consortium.

Contact

Folding@home

Usage Examples

Tutorials
Tools & Applications
Publications

Resources on AWS

  • Description
    Simulations of SARS-CoV-2 and associated host proteins, with emphasis on discovering druggable cryptic pockets, documented at the MolSSI COVID Hub.
    Resource type
    S3 Bucket
    Amazon Resource Name (ARN)
    arn:aws:s3:::fah-public-data-covid19-cryptic-pockets
    AWS Region
    us-east-2
    AWS CLI Access (No AWS account required)
    aws s3 ls s3://fah-public-data-covid19-cryptic-pockets/ --no-sign-request
  • Description
    Absolute free energy calculations of small molecules from the COVID Moonshot, documented at the MolSSI COVID Hub
    Resource type
    S3 Bucket
    Amazon Resource Name (ARN)
    arn:aws:s3:::fah-public-data-covid19-absolute-free-energy
    AWS Region
    us-east-2
    AWS CLI Access (No AWS account required)
    aws s3 ls s3://fah-public-data-covid19-absolute-free-energy/ --no-sign-request
  • Description
    Simulations of target proteins and bound small molecules from the COVID Moonshot, documented at the MolSSI COVID Hub
    Resource type
    S3 Bucket
    Amazon Resource Name (ARN)
    arn:aws:s3:::fah-public-data-covid19-moonshot-dynamics
    AWS Region
    us-east-2
    AWS CLI Access (No AWS account required)
    aws s3 ls s3://fah-public-data-covid19-moonshot-dynamics/ --no-sign-request

Edit this dataset entry on GitHub

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