10.60732/c182723b

URL

Metadata

Chig-AIMD_scaffold_val Dataset

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu,
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.

Citation

Wang, T., Xinheng He, Mingyu Li, Shao, B., &amp; Tie-Yan Liu. (2023). <i>Chig-AIMD_scaffold_val</i> (Version 0) [Data set]. ColabFit. https://doi.org/10.60732/C182723B