Figure 1.

(a) Crystal structure of the SARS CoV-2 spike protein CoV-2 RBD bound with ACE2 (PDB: 6M0J (19)). ACE2 is shown in blue, cyan, yellow, and green, and CoV-2 RBD is shown in orange. (b) 20 different hexapeptide (YKYRYL) conformations are used as initial starting models of independent 50-ns equilibrium MD simulations in explicit solvent. (c) Shown is the starting structure of the enhanced CORE-MD simulation of CoV-2 RBD to ACE2. (d) Shown is the starting structure of the enhanced CORE-MD simulation of the same system in the presence of the hexapeptide. The distances d₁ and d₂ used in the free energy projections (see Fig. 4) are indicated in (c) and (d). To see this figure in color, go online.