Repository of atomistic simulations of GPR68

<p>This public repository is dedicated to Molecular Dynamics (MD) simulations of the structural models of the proton-sensing GPR68.</p> <p><strong>Contents</strong></p> <p>The repository includes:</p> <ul> <li><strong>Simulation data:</strong>&nbsp;A collection of MD simulation trajectories (.dcd), protein structure files (.psf)&nbsp;and protein data bank files (.pdb) for 8 different GPR68 structural models (1&micro;s each) and 9 different protonation simulations (600ns each) using the Model#5. Note: The trajectory files (.dcd) in this repository&nbsp;were written&nbsp;every 1ns. The file names (.tar files)&nbsp;are derived from the Table 2 of the manuscript.</li> </ul> <p><strong>Contact</strong></p> <p>For any questions or comments about the repository, please contact the repository owner at bhav.kapur@boehringer-ingelheim.com or bhav.kapur@gmail.com.</p>