Table 1 Absolute binding free energy for Mpro-ebselen complexes.

The average and uncertainty energy values were obtained from three independent replicas for each site. Details of the calculation are described in Materials and Methods.

Binding siteAbsolute binding free energy
(kcal/mol)
Catalytic site−5.55 ± 2.28
Domains II and III site−8.87 ± 1.59