Dataset

Chig-AIMD_scaffold_train



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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
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
Links https://doi.org/10.6084/m9.figshare.22786730.v4
https://doi.org/10.1038/s41597-023-02465-9
Configuration Sets by Name (None)
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ColabFit ID DS_7puixss6qd61_0
Files colabfitspec.json

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