Published September 10, 2023
| Version 1.0.1
Dataset
Open
Dataset I 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 GDC-6036.
- WaterMap-output file for the representative conformation of GDC-6036.
Files
GDC-6036_repA.zip
Files
(39.9 GB)
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Additional details
Related works
- Is published in
- Publication: 10.1038/s41598-025-07532-2 (DOI)