The atomic-level understanding of structural and mechanistic details of specific enzymatic targets can aid in the refinement and/or development of drug therapies. Two important targets in SARS-CoV-2 are the Main Protease (MPro) and the RNA directed RNA polymerase (RdRp). MPro is essential in the processing of the polyproteins translated by the viral RNA. RdRp is involved in the replication of the viral genomic information. In this contribution we will present results from classical molecular dynamics (MD) simulations with conventional and polarizable potentials, and polarizable QM/MM simulations for inhibitor mechanisms for both targets.

Computational investigation of SARS-CoV-2 main protease and RNA directed RNA polymerase inhibitors

ACS Fall 2021

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