Table 1.

Summary of LiGaMD Simulations Performed on Theophylline (TEP) Binding to the RNA Aptamer^a

ligand	ID	length (ns)	$N_{\mathrm{B}}$	$N_{\mathrm{D}}$	$\mathrm{\Delta }V$ (kcal/mol)	ΔGsim(kcal/mol)	ΔGexp(kcal/mol)
TEP	Sim1	2500	3	3	23.11 ± 4.32	−6.35 ± 1.38	−7.83
	Sim2	2500	3	3	23.18 ± 4.26
	Sim3	2500	3	3	23.18 ± 4.23

^a$N_{\mathrm{B}}$ and $N_{\mathrm{D}}$ are the numbers of ligand binding and dissociation events, respectively. $\mathrm{\Delta }V$ is the total boost potential. ΔG_sim and ΔG_exp are the ligand binding free energies obtained from the LiGaMD simulations and experiments, respectively.