4572444
doi
10.5281/zenodo.4572444
oai:zenodo.org:4572444
Laufer, Stefan
Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany
Dataset (II) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors
Pantsar, Tatu
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
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
<p>MD simulation data of <strong>1</strong> related to the publication Pantsar et al.: <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 <strong>1</strong>; dataset: I)</p>
<p><a href="https://doi.org/10.5281/zenodo.4572444">https://doi.org/10.5281/zenodo.4572444</a> (compound <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 <strong>2</strong>; dataset: III)</p>
<p><a href="https://doi.org/10.5281/zenodo.4563896">https://doi.org/10.5281/zenodo.4563896</a> (compound <strong>2</strong>; dataset: IV)</p>
<p><a href="https://doi.org/10.5281/zenodo.5563359">https://doi.org/10.5281/zenodo.5563359</a> (<strong>SB203580</strong>; dataset: V)</p>
<p><a href="https://doi.org/10.5281/zenodo.5563655">https://doi.org/10.5281/zenodo.5563655</a> (<strong>SB203580</strong>; dataset: VI)</p>
<p><a href="https://doi.org/10.5281/zenodo.5564118%20">https://doi.org/10.5281/zenodo.5564118 </a>(compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII)</p>
<p><a href="https://doi.org/10.5281/zenodo.5564208%20">https://doi.org/10.5281/zenodo.5564208 </a>(compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII)</p>
<p><a href="https://doi.org/10.5281/zenodo.5564586">https://doi.org/10.5281/zenodo.5564586</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX)</p>
<p><a href="https://doi.org/10.5281/zenodo.5570882">https://doi.org/10.5281/zenodo.5570882</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X)</p>
<p><a href="https://doi.org/10.5281/zenodo.5571352">https://doi.org/10.5281/zenodo.5571352</a> (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI)</p>
<p>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).</p>
<p> </p>
Zenodo
2021-03-02
info:eu-repo/semantics/other
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isVersionOf
doi