Small Molecule Agonist Binding at human NOP Receptor Data

<p>This entry contains:</p> <ul> <li>MD input files and scripts to run the simulations of N/OFQ(1-13)-NH2 in complex with the human NOP receptor&nbsp; (PDB ID: 8F7X)</li> <li>Initial docking poses and&nbsp;MD input files and scripts to run the simulations of predicted small molecule agonist in complex with the human NOP receptor&nbsp;<br> <table> <tbody> <tr> <td>Ligand</td> <td>Binding Mode</td> <td>Receptor Structure</td> </tr> <tr> <td><strong>(<em>R</em>)-Ro 65-6570</strong></td> <td>RBM01&nbsp;</td> <td>8F7X</td> </tr> <tr> <td><strong>(<em>R</em>)-Ro 65-6570</strong></td> <td>RBM03 &nbsp;</td> <td>8F7X_mod</td> </tr> <tr> <td><strong>MCOPPB </strong></td> <td>MBM04</td> <td>8F7X_mod</td> </tr> <tr> <td><strong>MCOPPB </strong></td> <td>MBM05</td> <td>8F7X_mod</td> </tr> </tbody> </table> </li> <li>MD topology (.psf) and trajectory (.dcd) files of all five simulated systems (three replicas each)</li> </ul>