QM/MM MD simulations of the ES complexes of SARS-CoV-2 main protease and oligopeptide substrates
| Main Authors: | Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin |
|---|---|
| Format: | info dataset eJournal |
| Terbitan: |
, 2020
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/3906021 |
Daftar Isi:
- 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.