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

<p>MD simulation data of compound&nbsp;<strong>1</strong>&nbsp;in MSM&nbsp;<strong>2-<em>S</em>₃</strong> conformations of the related to the publication Pantsar et al.:&nbsp;<em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em></p> <p>Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).</p> <p>All datasets related to this publication:</p> <p><a href="https://doi.org/10.5281/zenodo.4568113">https://doi.org/10.5281/zenodo.4568113</a>(compound&nbsp;<strong>1</strong>; dataset: I)</p> <p><a href="https://doi.org/10.5281/zenodo.4572444">https://doi.org/10.5281/zenodo.4572444</a>&nbsp;(compound&nbsp;&nbsp;<strong>1</strong>; dataset: II)</p> <p><a href="https://doi.org/10.5281/zenodo.4561797">https://doi.org/10.5281/zenodo.4561797</a>(compound&nbsp;&nbsp;<strong>2</strong>; dataset: III)</p> <p><a href="https://doi.org/10.5281/zenodo.4563896">https://doi.org/10.5281/zenodo.4563896</a>&nbsp;(compound&nbsp;&nbsp;<strong>2</strong>; dataset: IV)</p> <p><a href="https://doi.org/10.5281/zenodo.5563359">https://doi.org/10.5281/zenodo.5563359</a>&nbsp;(<strong>SB203580</strong>; dataset: V)</p> <p><a href="https://doi.org/10.5281/zenodo.5563655">https://doi.org/10.5281/zenodo.5563655</a>&nbsp;(<strong>SB203580</strong>; dataset: VI)</p> <p><a href="https://doi.org/10.5281/zenodo.5564118%20">https://doi.org/10.5281/zenodo.5564118&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em>₃</strong>; dataset: VII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564208%20">https://doi.org/10.5281/zenodo.5564208&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em>₃</strong>; dataset: VIII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564586">https://doi.org/10.5281/zenodo.5564586</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: IX)</p> <p><a href="https://doi.org/10.5281/zenodo.5570882">https://doi.org/10.5281/zenodo.5570882</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: X)</p> <p><a href="https://doi.org/10.5281/zenodo.5571352">https://doi.org/10.5281/zenodo.5571352</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: XI)</p> <p>The datasets include original Desmond raw-trajectories (datasets I&ndash;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&ndash;XI).</p>