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Name Chig-AIMD_scaffold_test
Extended ID Chig-AIMD_scaffold_test_WangHeLiShaoLiu__DS_zmzkyvep8l55_0
Description Test 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/e9f3507f

Cite as: Wang, T., He, X., Li, M., Shao, B., and Liu, T. "Chig-AIMD scaffold test." 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_zmzkyvep8l55_0
Files colabfitspec.json

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