Table · dataset · 2026
KIMMDY_COLLAGEN_HAT_BARRIER_PREDICTION_MODEL_DATA
Listed in Edmond
Description
These files were originally generated by Kai Riedmiller. Additional data used to create the HAT barrier ensemble prediction model found in github.com/graeter-group/kimmdy-hat/tree/main/src/HATmodels/grappa_models. HAT structures were extracted from collagen MD simulations as described in biorxiv.org/content/10.1101/2025.07.02.662624v1, similar to doi.org/10.1039/D3SC03922F.
Contains structures and energies of HAT reactions. Reactions are optimized with a subset of atoms frozen as described in doi.org/10.1039/D3SC03922F. Energies are calculated using BMK/6-31+G(2df,p).
Links
Where it is published
- Dataverse dataset page edmond.mpg.de/dataset.xhtml?persistentId=doi%3A10.17617%2F3.LWP1PV ↗
landing page · from edmond mpdl mpg de
- DOI doi.org/10.17617/3.lwp1pv ↗
DOI / persistent id · from edmond mpdl mpg de
Catalogue records · 1
- Dataverse API edmond.mpg.de/api/datasets/:persistentId/?persistentId=doi%3A10.17617%2F3.LW… ↗
metadata API · from edmond mpdl mpg de
Topics
Provenance · 2 source records, 19 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Edmond | doi:10.17617/3.LWP1PV | 12 d ago | JSON v1 |
| Edmond | doi:10.17617/3.LWP1PV | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].local:field:astronomy | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:computer-science-ai | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:earth-environmental | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:economics-finance | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:materials-science | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:medicine-health | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:ocean-atmospheric | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| created_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| description | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /description |
| publication_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| title | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /name |
| updated_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| version_label | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 |