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"Hydrogen bonding penalty used for virtual screening to discover potent" by Guangjian Zhao, Xiaochun Liu et al.

The Papain-Like proteases (PLpro) of SARS-CoV-2 play a crucial role in viral replication and the formation of nonstructural proteins. To find available inhibitors, the 3D structure of PLpro of SARS2 was obtained by homologous modelling, and we used this structure as a target to search for inhibitors through molecular docking and MM/GBSA binding free energy rescoring. A novel hydrogen bonding penalty was applied to the screening process, which meanwhile took desolvation into account. Finally, 61 ...
Hydrogen Bonding Penalty Molecular Dynamics Simulation Apain Like Cysteine Proteases Ars Cov 2 Virtual Screening
Source: uow.edu.au

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