Enumerative Discovery of Noncanonical Polypeptide Secondary Structures
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https://zenodo.org/record/12510622
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From the paper: "Enumerative Discovery of Non-Canonical Polypeptide Secondary Structures"
The following is provided: 1) Lowest energy PDB files and 2) CSV files/figures of the delta energy vs RMSD for all 20,475 calculated sequences, including the most promising 918 designs, are provided as inspiration for future investigations. A significant false positive rate, similar to this study, should be expected from these designs. The two populations are provided as seperate directories.
Energies are in units of kcal/mol/residue. All polymers are 8 residues long. The AIMNet(SMD)-D4 scorefunction was used to evaluate the energies.
创建时间：
2024-09-05
