How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur
- DOI
- 10.1021/acs.jctc.2c00286
- Published
- 2022-07-07
- Container
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Open access
- unknown
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uncertain Score 64/100 under policy 1.0.0. This is a metadata assessment, not a judgment of the paper's conclusions.
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Cite this work
BibTeX
@article{allodium:10.1021/acs.jctc.2c00286,
title = {How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur},
author = {Goran Giudetti and Igor Polyakov and Bella L. Grigorenko and Shirin Faraji and Alexander V. Nemukhin and Anna I. Krylov},
year = {2022},
journal = {Journal of Chemical Theory and Computation},
doi = {10.1021/acs.jctc.2c00286},
url = {https://doi.org/10.1021/acs.jctc.2c00286}
}RIS
TY - JOUR TI - How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur AU - Goran Giudetti AU - Igor Polyakov AU - Bella L. Grigorenko AU - Shirin Faraji AU - Alexander V. Nemukhin AU - Anna I. Krylov PY - 2022 JO - Journal of Chemical Theory and Computation DO - 10.1021/acs.jctc.2c00286 UR - https://doi.org/10.1021/acs.jctc.2c00286 ER -
APA
Giudetti, G., Polyakov, I., Grigorenko, B. L., Faraji, S., Nemukhin, A. V., & Krylov, A. I. (2022). How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.2c00286
Source records
- crossref · retrieved 2026-11-10T12:49:20.727Z