Repository of atomistic simulations of GPR68

This public repository is dedicated to Molecular Dynamics (MD) simulations of the structural models of the proton-sensing GPR68.

Contents

The repository includes:

Simulation data: A collection of MD simulation trajectories (.dcd), protein structure files (.psf) and protein data bank files (.pdb) for 8 different GPR68 structural models (1µs each) and 9 different protonation simulations (600ns each) using the Model#5. Note: The trajectory files (.dcd) in this repository were written every 1ns. The file names (.tar files) are derived from the Table 2 of the manuscript.

Contact

For any questions or comments about the repository, please contact the repository owner at [e-mail] or [e-mail].