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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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Detalhes bibliográficos
Publicado no:Biochemistry
Main Authors: Mondal, Dibyendu, Warshel, Arieh
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
Assuntos:
Acesso em linha: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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