10.60732/28c9171d

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Chig-AIMD_random_val Dataset

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu,
Validation configurations from the 'random' 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.

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