Dataset (V) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors
2021-10-12

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