. 2020 Jun 3;60(11):5395–5406. doi: 10.1021/acs.jcim.0c00456

Table 1. A-EDS Acceleration Parameter-Search Results Obtained from the Simulations of the Unbound Ligands in Water for the Three Different Acceleration σ-Levels^a.

system	parameter	1σ	2σ	3σ
GRA2	E_max	158.5	97.2	93.6
	ΔE_max^* (i.e., z·σ)	19.2	27.0	34.5
	E_max	119.2	94.7	81.4
	E_min	–535.0	–150.6	–44.1
TRP	ΔE_max	391.4	472.2	486.2
	ΔE_max^* (i.e., z·σ)	132.1	209.5	240.2
	E_max	33.7	36.1	36.5
	E_min	–546.1	–496.1	–455.6
PNMT	ΔE_max	300.8	506.9	538.4
	ΔE_max^* (i.e., z·σ)	35.6	216.5	261.6
	E_max	30.6	32.9	31.0
	E_min	–1240.8	–560.4	–523.2

ΔE_max and ΔE_max^* are determined from the simulation and define the values of E_max and E_min. Energy units are kilojoules per mole.

Table 1. A-EDS Acceleration Parameter-Search Results Obtained from the Simulations of the Unbound Ligands in Water for the Three Different Acceleration σ-Levelsa.