Identifying Inhibitor-SARS-CoV2-3CL<sup>pro</sup> Binding Mechanism Through Molecular Docking, GaMD Simulations, Correlation Network Analysis and MM-GBSA Calculations
The main protease of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), known as 3CL<sup>pro</sup>, is crucial in the virus’s life cycle and plays a pivotal role in COVID-19. Understanding how small molecules inhibit 3CL<sup>pro</sup>’s activity is vital for de...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-02-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/4/805 |
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