Tong Wang,
Xinheng He,
Mingyu Li,
Bin Shao,
Tie-Yan Liu,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
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.