ArticleJournal of chemical theory and computation2025
Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main Protease.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost.Journal of chemical theory and computation · 2026Article
- Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation.Wiley interdisciplinary reviews. Computational molecular scienceArticle
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2 authors.
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Abstract
Combined quantum mechanics and molecular mechanics (QM/MM) calculations are a popular approach to study reaction mechanisms of enzymes. However, recently, the reproducibility of such calculations has been questioned, comparing the results of two software: NWChem and Q-Chem. Here, we continue and extend this study by including three additional software─ComQum, ORCA, and AMBER─using the same test case, the covalent attachment of the carmofur inhibitor to the catalytic Cys-145 residue of the SARS-CoV-2 main protease, using a quantum region of 83 atoms. We confirm that the various software programs give varying results for the reaction (Δ
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