Table 2.

Summary of LiGaMD Simulations Performed on the Binding of Caffeine (CFF) to the RNA Aptamer^a

ligand	ID	length (ns)	$N_{\mathrm{B}}$	$N_{\mathrm{D}}$	$\mathrm{\Delta }V$ (kcal/mol)
CFF	Sim1	5000	1	1	21.11 ± 3.72
	Sim2	5000	1	1	21.34 ± 3.76
	Sim3	5000	2	2	21.45 ± 3.68
	Sim4	5000	1	1	20.56 ± 3.23
	Sim5	3500			21.10 ± 3.65
	Sim6	4000			21.07 ± 3.74
	Sim7	5000			21.15 ± 3.76
	Sim8	4000			21.15 ± 3.76

^a$N_{\mathrm{B}}$ and $N_{\mathrm{D}}$ are the number of observed ligand binding and dissociation events, respectively. $\mathrm{\Delta }V$ is the total boost potential.