Dataset (III) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors
Creators
- 1. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany; School of Pharmacy, University of Eastern Finland, Kuopio, Finland
- 2. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany
Description
MD simulation data of 2 related to the publication Pantsar et al.: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.
Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).
All datasets related to this publication:
https://doi.org/10.5281/zenodo.4568113(compound 1; dataset: I)
https://doi.org/10.5281/zenodo.4572444 (compound 1; dataset: II)
https://doi.org/10.5281/zenodo.4561797(compound 2; dataset: III)
https://doi.org/10.5281/zenodo.4563896 (compound 2; dataset: IV)
https://doi.org/10.5281/zenodo.5563359 (SB203580; dataset: V)
https://doi.org/10.5281/zenodo.5563655 (SB203580; dataset: VI)
https://doi.org/10.5281/zenodo.5564118 (compound 1 simulated in compound 2 metastable state 2-S3; dataset: VII)
https://doi.org/10.5281/zenodo.5564208 (compound 1 simulated in compound 2 metastable state 2-S3; dataset: VIII)
https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds 1 and 2; dataset: IX)
https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds 1 and 2; dataset: X)
https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds 1 and 2; dataset: XI)
The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
Files
Cmpd2_10us.zip
Files
(48.6 GB)
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