Dataset (VIII) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

MD simulation data of compound 1 in MSM 2-S₃ conformations of the 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).