Table 1 SARS-CoV-2 VOCs relative binding free energies and ratios of dissociation constants in relation to the wild type predicted by our empirical scoring function compared to results determined through surface plasmon resonance by Barton et al.32 for a subset of these VOCs.

From: Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference

Variant

Experimental affinities

Predicted

KD [nM]

KD ratio

ΔΔG [kJ/mol]

KD ratio

ΔΔG [kJ/mol]

WT

74.4

1

0

1

0

Alpha

7.0

0.09

− 6.1

0.07

− 6.7

Beta

20.0

0.27

− 3.4

0.56

− 1.5

Gamma

13.5

0.18

− 4.4

0.21

− 4.0

Delta

n.d.

0.69

− 0.9

Delta plus

n.d.

0.42

− 2.2

Omicron

n.d.

0.13

− 5.2

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