Chig-AIMD_scaffold_test
收藏Mendeley Data2024-04-03 更新2024-06-27 收录
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https://materials.colabfit.org/id/DS_zmzkyvep8l55_0
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资源简介：
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.
创建时间：
2024-03-30
