Data supporting "Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study"

Simulation data and input files in support of the Manuscript:"Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study".<br> <br> The archive is organized in 5 different folders: 1. <strong>a100_plumed</strong>, which contains PLUMED input files to compute A¹⁰⁰index on OR51E2 trajectories.<br> 2. <strong>initial_structures</strong>, which contains the 6 different conformation for hOR51E2 obtained by the different predictors in the pdb format.<br> 3. <strong>mdp_files</strong>, which contains the GROMACS mdp files to perform all the protocol described in the paper.<br> 4. <strong>topologies</strong>, which contains the 6 different topologies (in .top format) and the initial conformation (in .gro format) for the hOR51E2 embedded in the membrane and solvated.<br> 5. <strong>trajectories</strong>, which contains the 18 (6 systems, 3 replicas per system) different trajectories with the sodium in place close to D69^2.50 without solvent and ions (in .xtc format with a frame every 100 ps) and a reference conformation (in .gro format). Here we have also added the trajectory for the SwissModel-derived simulation without sodium ion in place, where we observed the ion binding. This last trajectory contains also solvent and ions, but with a lower printing frequency (1 ns).