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

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).