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

DOI10.5281/zenodo.7185138Zenodo7185138MaRDI QIDQ6697575

Dataset published at Zenodo repository.

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Publication date: 11 October 2022

Coordinates (input files and equilibrated structures) corresponding tothe MD simulations reported in Sahihi and Faraudo, J. Chem. Inf. Model. 2022, 62, 16, 38143824 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.

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