Download Dataset XYZ file

Name Chig-AIMD_scaffold_val
Extended ID Chig-AIMD_scaffold_val_WangHeLiShaoLiu__DS_mzz13lim5qfi_0
Description Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
Authors Tong Wang
Xinheng He
Mingyu Li
Bin Shao
Tie-Yan Liu
DOI 10.60732/c182723b

Cite as: Wang, T., He, X., Li, M., Shao, B., and Liu, T. "Chig-AIMD scaffold val." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (37.35%)
H (43.98%)
N (6.63%)
O (12.05%)
Number of Data Objects 199,000
Number of Configurations 199,000
Number of Atoms 33,034,000
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_mzz13lim5qfi_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.