Published September 24, 2024
| Version 1.0.0
Dataset
Open
Data for: Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space
Authors/Creators
-
1.
University of Wisconsin–Madison
Description
This contains all the TS-DART training results as well as the raw MD simulation data reported in the preprint "Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space".
Notes
The references for alanine dipeptide and AlkD datasets are:
Alanine dipeptide: Nüske, F. et al. Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias. The Journal of Chemical Physics 146 (2017).
AlkD: Peng, S. et al. Target search and recognition mechanisms of glycosylase AlkD revealed by scanning FRET-FCS and Markov state models. Proceedings of the National Academy of Sciences 117, 21889-21895 (2020).
Files
Files
(14.7 GB)
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md5:5e4532c91462052afd18738ac12d5ec9
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158.5 MB | Download |
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md5:b8c734b65099d7897b7fbfd7f83b3f68
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23.0 MB | Download |
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md5:306f2e35f3683d9908c3722e99073faa
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14.5 GB | Download |
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md5:6f02e09e1ff1a4bf946e871d71403746
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9.8 MB | Download |
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md5:ff117c8fcdeba709146749f49e415e6f
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4.6 MB | Download |
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md5:8ac80f5739772ef5bb122942c66906d9
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5.3 MB | Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.26434/chemrxiv-2024-r8gjv (DOI)
Funding
- National Institutes of Health
- R01GM147652- 01A1
- University of Wisconsin–Madison
- Hirschfelder Professorship Fund 1
- United States Air Force Office of Scientific Research
- FA9550-23-1-0184
- U.S. National Science Foundation
- IIS-2237037
- U.S. National Science Foundation
- IIS-2331669
- Office of Naval Research
- N00014-23-1-2643
Software
- Repository URL
- https://github.com/xuhuihuang/ts-dart
- Programming language
- Python
- Development Status
- Active