Title: QM/MM MD simulations of the ES complexes of SARS-CoV-2 main protease and oligopeptide substrates

Type Dataset Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin (2020): QM/MM MD simulations of the ES complexes of SARS-CoV-2 main protease and oligopeptide substrates. Zenodo. Dataset. https://zenodo.org/record/3906021

Authors: Maria G. Khrenova (Lomonosov Moscow State University) ; Vladimir G. Tsirelson (Mendeleev University of Chemical Technology of Russia) ; Alexander V. Nemukhin (Lomonosov Moscow State University) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

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.

More information

• DOI: 10.5281/zenodo.3906021

Subjects

• SARS-CoV2, substrate activation, QM/MM MD, electron density descriptors

Dates

• Publication date: 2020
• Issued: June 26, 2020

Rights

• https://creativecommons.org/licenses/by/4.0/legalcode Creative Commons Attribution 4.0 International
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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