. 2023 May 22;29(6):183. doi: 10.1007/s00894-023-05586-5

Table 2.

Average values of RMSD (protein and ligand), Rg, SASA, and intra- and inter-H-bond numbers of the spike-ligand complexes during the MD simulations

Compound	RMSD (nm)		Rg (nm)	SASA (nm²)	H-bond^a	H-bond^b
Compound	Protein	Ligand	Rg (nm)	SASA (nm²)	H-bond^a	H-bond^b
Ligand A Pose 1	3.6 ± 0.5	0.49 ± 0.07	1.87 ± 0.02	108.8 ± 2.5	119.2 ± 5.3	1.2 ± 0.8
Ligand A Pose 2	3.5 ± 0.4	0.48 ± 0.08	1.82 ± 0.01	109.5 ± 2.0	117.4 ± 5.2	1.2 ± 1.2
Ligand A Pose 3	3.5 ± 0.7	0.50 ± 0.10	1.87 ± 0.02	110.8 ± 2.2	113.2 ± 5.2	0.7 ± 0.9
Ligand B	3.0 ± 0.3	1.87 ± 0.12	1.85 ± 0.01	110.2 ± 3.2	115.8 ± 6.8	0.7 ± 0.9
Ligand C	4.1 ± 0.5	1.02 ± 0.30	1.81 ± 0.01	109.5 ± 1.7	118.5 ± 5.2	2.1 ± 1.5

^aAverage number of intra-protein H-bonds observed during the MD simulation

^bAverage number of protein–ligand H-bonds observed during the MD simulation