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Exploring the mechanism of covalent inhibition: Simulating the binding free energy of alpha-ketoamide inhibitors of the Main Protease of SAR-CoV-2
The development of reliable ways for predicting the binding free energies of covalent inhibitors is a challenge for computer aided drug design. Such development is important for example in the fight against the SAR-CoV-2 virus, where covalent inhibitors can provide a promising tool for blocking M(pr...
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| Опубликовано в: : | Biochemistry |
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| Главные авторы: | , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2020
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7688048/ https://ncbi.nlm.nih.gov/pubmed/33205654 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.biochem.0c00782 |
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