KIMMDY_COLLAGEN_HAT_BARRIER_PREDICTION_MODEL_DATA
收藏DataCite Commons2026-02-25 更新2026-05-04 收录
下载链接：
https://edmond.mpg.de/citation?persistentId=doi:10.17617/3.LWP1PV
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资源简介：
These files were originally generated by Kai Riedmiller.
Additional data used to create the HAT barrier ensemble prediction model found in https://github.com/graeter-group/kimmdy-hat/tree/main/src/HATmodels/grappa_models.
HAT structures were extracted from collagen MD simulations as described in https://www.biorxiv.org/content/10.1101/2025.07.02.662624v1, similar to https://doi.org/10.1039/D3SC03922F.
Contains structures and energies of HAT reactions. Reactions are optimized with a subset of atoms frozen as described in https://doi.org/10.1039/D3SC03922F.
Energies are calculated using BMK/6-31+G(2df,p).
提供机构：
Edmond
创建时间：
2026-02-24
