Molecular dynamics dataset of apo TMPRSS2

<p>This dataset contains&nbsp;all-atom molecular dynamics trajectories of&nbsp;TMPRSS2 (apo). The data was generated with openMM 7.4.0 with the CHARMM36 force field in the NPT ensemble at 310 K.&nbsp;Details about&nbsp;the molecular dynamics setup&nbsp;are given in&nbsp;Hempel, T.; Raich, L.; Olsson, S.; Azouz, N. P.; Klingler, A. M.; Hoffmann, M.; P&ouml;hlmann, S.; Rothenberg, M. E.; No&eacute;, F. Molecular Mechanism of Inhibiting the SARS-CoV-2 Cell Entry Facilitator TMPRSS2 with Camostat and Nafamostat.&nbsp;<em>Chem. Sci.</em>&nbsp;<strong>2021</strong>, 10.1039.D0SC05064D.&nbsp;<a href="https://doi.org/10.1039/D0SC05064D">https://doi.org/10.1039/D0SC05064D</a>.</p> <p>The data was downsampled to a timestep of 1 ns and consists of three parts:</p> <ul> <li> <p><strong>1TMP_crystal7MEQpruned:&nbsp;</strong>Seeded from crystal structure&nbsp;PBD-ID 7MEQ, only catalytic chain. 80 &micro;s cumulative simulation time.&nbsp;</p> </li> <li> <p><strong>1TMP_crystal7MEQ: </strong>Seeded from crystal structure PBD-ID 7MEQ. Both chains.&nbsp;77 &micro;s cumulative simulation time.&nbsp;</p> </li> <li> <p><strong>1TMP_homology3W94: </strong>Seeded from a homology model [S. Rensi&nbsp;et al., 2020, chemRxiv, DOI: 10.26434/ chemrxiv.12009582.]. 534&nbsp;&micro;s cumulative simulation time.&nbsp;</p> </li> </ul>