TABLE 2.

Components of binding free energy of RBD‐ACE2‐peptide binding

Energy components	RBD + ACE2_wt	RBD + ACE2_mutant	RBD + ACE2_al‐al	RBD + ACE2_la‐la	RBD + ACE2_al‐la	RBD + ACE2_la‐al
∆EElec	−273.05	−272.86	−294.54	−285.80	−215.85	−349.18
∆Evdw	−30.74	−38.03	−45.65	−47.43	−30.50	−41.44
∆Einternal	19.77	−0.98	−0.36	−0.57	−2.23	3.05
∆Esolv(polar)	245.30	262.66	288.16	272.07	209.51	336.51
∆Esolv(non−polar)	−1.60	−2.28	−2.89	−3.25	−1.89	−2.65
∆EElec+solv(polar)	−27.75	−10.20	−6.38	−13.73	−6.34	−12.67
∆H	−40.31	−51.50	−55.28	−64.98	−40.96	−53.72
−T∆S	21.97	27.83	28.67	19.08	6.08	31.74
∆G	−18.34	−23.67	−26.61	−45.90	−34.88	−21.98

Note: All energy values are in kcal/mol.