Population of the clusters generated by adaptive sampling performed on M^pro in complex with QUB-00 006-Int-01(R) and (S). ΔΔG (kcal mol⁻¹) is the relative free energy at 298 K. The relative binding free energies reported for QUB-00 006-Int-01(R) and (S) are calculated using the respective cluster 1 as a reference ligand.

QUB-00 006-Int-01(R)			QUB-00 006-Int-01(S)
Cluster	Fraction	ΔΔG	Cluster	Fraction	ΔΔG
1	0.101	0	1	0.103	0
2	0.083	0.05	2	0.093	0.03
3	0.067	0.11	3	0.088	0.04
4	0.053	0.17	4	0.065	0.12
5	0.042	0.23	5	0.059	0.14
6	0.035	0.27	6	0.054	0.17
7	0.034	0.28	7	0.049	0.19
8	0.033	0.29	8	0.039	0.25
9	0.032	0.30	9	0.033	0.29
10	0.032	0.30	10	0.031	0.31