Published September 10, 2023
| Version 1.0.0
Dataset
Open
Dataset II related to publication: Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations
Authors/Creators
- 1. School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland
Description
Dataset related to publication:
Leini, R., Kapp, J., Kopra, K. et al. Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations. Sci Rep 15, 24843 (2025). https://doi.org/10.1038/s41598-025-07532-2
- .zip-files contain the raw Desmond trajectories of individual replica simulations of LY3537982.
- WaterMap-output file for the representative conformation of LY3537982
Files
LY3537982_repA.zip
Files
(37.3 GB)
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1.9 GB | Preview Download |
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1.9 GB | Preview Download |
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md5:c2b317641ce9f9f6465a899a9a69d955
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md5:dd0da31d45c3b463a2f7bcb53b558bd9
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1.9 GB | Preview Download |
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md5:edbfe84d2f1d38148937787ac8ee1d7f
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md5:d637c5ee235cd9e8158c4135d496d2dd
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1.9 GB | Preview Download |
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md5:8e275d5cd6f3328e05db16afa90ee601
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1.9 GB | Preview Download |
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md5:55f4895b0eebe2385a8b2cfa8dc4c4d5
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1.9 GB | Preview Download |
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md5:08a8165dc6a85fdd5282bc8ad94bd020
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1.9 GB | Preview Download |
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md5:9d35b3b4caa91f7147b08dec11c546cc
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188.4 kB | Download |
Additional details
Related works
- Is published in
- Publication: 10.1038/s41598-025-07532-2 (DOI)