Benchmarking biomolecular force fields for molecular dynamics simulations of native fold and enzymatic activity of SARS-CoV-2 papain-like protease
The papain-like protease (PLpro) of the SARS-CoV-2 coronavirus is crucial for viral processing and disrupting the immune response. Therefore, it is a promising target for treating acute COVID-19 infection. Computational chemistry tools, such as molecular docking and molecular dynamics (MD) simulatio...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844025019644 |
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