
    MDDataset is a subset of the proteinfragments dataset that
    generated from the molecular dynamics with their model.
    The sampling was done with Molecular Dynamics
    at room temperature 300K in various solvent phase:

    Subsets:
        Polyalanine:
            All the polyalanine are sampled in gas phase. AceAla15Lys is
            a polyalanine peptides capped with an N-terminal acetyl group
            and a protonated lysine residue at the C-terminus,
            Acela15nme is polyalanine peptide capped with an N-terminal acetyl group
            and a C-terminal N-methyl amide group

        Crambin: 46-residue protein crambin in aqueous solution (25,257 atoms)

    

:
        https://www.science.org/doi/10.1126/sciadv.adn4397
    