Table 1:

Summary of GaMD simulations performed on the adenosine A₁ receptor (A₁AR).

System	aNatoms	Dimension(Å3)	Program	bMethod	Simulation	cΔVavg (kcal/mol)	dσΔv (kcal/mol)
ADO-A1AR-Gi	180,394	93x111x167	NAMD	GaMD_Dih	300 ns × 2	5.04	2.22
				GaMD_Dual	300 ns × 2	10.14	2.59
ADO-A1AR-Gi	180,394	93x111x167	AMBER	GaMD_Dih	300 ns × 3	6.89	4.06
				GaMD_Dual	300 ns × 3	21.43	6.50
ADO-A1AR-GiVCP171	180,403	93x111x167	AMBER	GaMD_Dih	300 ns × 3	6.80	2.74
				GaMD_Dual	300 ns × 3	24.80	6.61

^aN_atoms is number of atoms in the simulation systems.

^bGaMD_Dih and GaMD_Dual represent the dihedral and dual-boost GaMD simulations respectively.

^cΔV_avg and

^dσ_ΔV are the average and standard deviation of the GaMD boost potential.