Download Dataset XYZ file

Name Chig-AIMD_scaffold_train
Extended ID Chig-AIMD_scaffold_train_WangHeLiShaoLiu__DS_7puixss6qd61_0
Description Training 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/facc4255

Cite as: Wang, T., He, X., Li, M., Shao, B., and Liu, T. "Chig-AIMD scaffold train." 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 1,592,800
Number of Configurations 1,592,800
Number of Atoms 264,404,800
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_7puixss6qd61_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.