Figure 5.

Free energy calculations. Free energy of binding for all the 35 de novo molecules and 20 repurposed drugs to the RBD calculated using all‐atom, explicit water, well‐tempered metadynamics simulations. The horizontal grey bar indicates the experimental range of free energy of binding of RBD and hACE2. The orange bar is the free energy estimate from multiple metadynamics simulations of RBD and hACE2. Error bars, obtained using multiple metadynamics simulations, are shown for some of the strong binding molecules. Note that, with the RBD, many molecules bind comparably or stronger than hACE2.