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Journal: Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS. (Pubmed Central) - Nov 29, 2021 The proposed protocol, by exploiting its inherent parallelism and the power of the GROMACS code on graphical processing units, has the potential to afford accurate and precise estimates of the dissociation constants in drug-receptor systems described at the atomistic level. The procedure has been applied to the calculation of the absolute dissociation free energy of PF-07321332, an oral antiviral proposed by Pfizer, with the main protease (3CL) of SARS-CoV-2.
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