Conformational Space of Short Peptides

amino acid bioinformatics biomolecular modeling life sciences molecular dynamics protein structural biology

Description

Co-managed by Toyoko and the Structural Biology Group at the Universidad Nacional de Quilmes, this dataset allows us to explore the conformational space of all possible peptides using the 20 common amino acids. It consists of a collection of exhaustive molecular dynamics simulations of tripeptides and pentapeptides.

Update Frequency

Not updated

License

CC-BY 4.0 See https://github.com/ToyokoLabs/SBG/blob/master/LICENSE

Documentation

https://github.com/ToyokoLabs/SBG/blob/master/README.md

Managed By

Toyoko

See all datasets managed by Toyoko.

Contact

awsopendata@toyoko.io

Usage Examples

Tutorials

Resources on AWS

  • Description
    Tri-peptides. All possible 8000 tri-peptides, 2 replicas. File types: Amber .out, .traj and .crd. To retrieve files use this format: N{AA}{AA}C{AA}-R{replic_number}.dmd.1.{ext}, for example, for ALA-SER-ASN traj file for replica 2, the name is NALASERCASN-R2.dmd.1.traj
    Resource type
    S3 Bucket
    Amazon Resource Name (ARN)
    arn:aws:s3:::toyokounqpeptides/tripep/
    AWS Region
    us-west-2
    AWS CLI Access (No AWS account required)
    aws s3 ls s3://toyokounqpeptides/tripep/ --no-sign-request
  • Description
    Penta-peptides. All possible 3200000 penta-peptides, no replicas. File types: .tar.bz2. To retrieve files use this format: N{AA}{AA}{AA}{AA}C{AA}-R1.tar.bz2
    Resource type
    S3 Bucket
    Amazon Resource Name (ARN)
    arn:aws:s3:::toyokounqpeptides/5pep/
    AWS Region
    us-west-2
    AWS CLI Access (No AWS account required)
    aws s3 ls s3://toyokounqpeptides/5pep/ --no-sign-request

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