Dataset: Polystyrene and SARS-CoV-2 S protein MD simulations

Coordinates (input files and equilibrated structures) corresponding to the MD simulations reported in Sahihi and Faraudo, J. Chem. Inf. Model. 2022, 62, 16, 3814–3824 https://doi.org/10.1021/acs.jcim.2c00562 . Please cite this publication and the dataset in any use of the data. The coordinate files in pdb format include fully glycosylated structures of the S1 subunit of SARS-CoV-2 spike protein (up and down confirmations) and a polystyrene slab.