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Identifying the Hot Spot Residues of the SARS-CoV-2 Main Protease Using MM-PBSA and Multiple Force Fields
In this study, we investigated the binding affinities between the main protease of SARS-CoV-2 virus ([Formula: see text]) and its various ligands to identify the hot spot residues of the protease. To benchmark the influence of various force fields on hot spot residue identification and binding free...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8779590/ https://www.ncbi.nlm.nih.gov/pubmed/35054447 http://dx.doi.org/10.3390/life12010054 |