Published June 26, 2020
| Version v1
Dataset
Open
QM/MM MD simulations of the ES complexes of SARS-CoV-2 main protease and oligopeptide substrates
Authors/Creators
- 1. Lomonosov Moscow State University
- 2. Mendeleev University of Chemical Technology of Russia
Description
qmdcd.7z : QM/MM MD trajectories for all considered systems in dcd format for QM parts without link atoms (QMpart_nolink.pdb)
frames.7z : QM parts of the MD frames selected for the electron density analysis.
Files
Files
(25.4 MB)
| Name | Size | Download all |
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md5:517a59b5f2abff2b78217b4439a61f3c
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6.0 kB | Download |
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md5:e2821b44bba5cdfbc53984cdd5f96818
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25.4 MB | Download |