Strong inhibition of M-Protease activity of Coronavirus by using PX-12 inhibitor based on ab initio ONIOM calculations
In this study, the interaction of seven potential inhibitors in complex with SARS-CoV-2's M protease (M-pro) is modelled and optimized using ONIOM (Own N-layered Integrated molecular Orbital and molecular Mechanics; QM/MM) approach. Density functional theory is used for the small system and Uni...
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| Main Authors: | , |
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| Format: | Article |
| Published: |
SAGE Publications
2021
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| Subjects: | |
| Online Access: | http://eprints.um.edu.my/26896/ |
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