Repository of atomistic simulations of GPR68
Description
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 bhav.kapur@boehringer-ingelheim.com or bhav.kapur@gmail.com.
Files
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