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## Coarse grained simulations of the spike protein RBD and ACE2 This project contains datasets corresponding to molecular simulations of the RBD:ACE2 system using the [Karanicolas and Brooks][1] model. Trajectories are provided in [Gromacs][2] `.xtc` format. Two datasets are included: * Replica exchange simulation trajectories at 285 K (rep0) and 300 K (rep5). * Equilibrium binding trajectories. We additionally provide `.pdb` files that will be necessary to visualize the simulations. These data were reported in the following preprint: David De Sancho, Raul Perez-Jimenez, Jose A Gavira. *Coarse-grained molecular simulations of the binding of the SARS-CoV 2 spike protein RBD to the ACE2 cell receptor*. BioRxiv (2020) [DOI: 10.1101/2020.05.07.083212][3] [1]: https://doi.org/10.1110/ps.0205402 [2]: http://www.gromacs.org/ [3]: https://doi.org/10.1101/2020.05.07.083212
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