Modulation of Multidrug Resistance Protein 1-mediated transport processes by the antiretroviral drug ritonavir

<p>We here provide the structure files, trajectories and topology files for analyzing and&nbsp;reproducing simulations performed in the publication: &quot;<strong>Modulation of Multidrug Resistance Protein 1-mediated transport processes by the antiretroviral drug ritonavir</strong>&quot;.</p> <p>Classical molecular dynamics simulation of rat Mrp1 have been performed in complex with native substrates like GSH and&nbsp;GSSG&nbsp; or drug molecules like ritonavir, to study binding modes of different combinations.&nbsp;</p> <p>Structure and trajectory files (all 1 &micro;s long) as well as recorded movies of the time progression&nbsp;are provided for the following simulation systems:</p> <p>1.&nbsp;GSH bound to rat Mrp1</p> <p>2. GSSG&nbsp;bound to rat Mrp1</p> <p>3. Ritonavir&nbsp;bound to rat Mrp1</p> <p>4. GSH +&nbsp;Ritonavir&nbsp;bound to rat Mrp1</p> <p>5.&nbsp;GSSG&nbsp;+&nbsp;Ritonavir&nbsp;bound to rat Mrp1</p> <p>Additionally itp files (GROMACS format) containing parameter information about the ligands GSH, GSSG and Ritonavir are provided for the force field CHARMM36m.&nbsp;</p> <p>Raw data of the homology modeling of rat Mrp1 by I-Tasser as well as Docking results produced via AutoDock4 are uploaded as zip directories.&nbsp;</p> <p>&nbsp;</p>