Table 1.

Parameters used for the MD equilibration and production runs

Steps	Timestep	Harmonic Constraints (kcal/mol/Å2)
		Numstep	Temperature	Backbone	Ligand	Side Chains	Lipids	Water and Ions	Temperature Control
Heating
1	2.0 fs	100 ps	300 K	50	50	50	50	50	NVT
Equilibration Steps
2	2.0 fs	100 ps	300 K	50	50	50	50	50	NPT
3	2.0 fs	100 ps	300 K	50	50	50	50	10	NPT
4	2.0 fs	100 ps	300 K	50	50	10	10	5	NPT
5	2.0 fs	100 ps	300 K	50	10	5	5	1	NPT
6	2.0 fs	100 ps	300 K	50	5	1	1	-	NPT
7	2.0 fs	100 ps	300 K	25	-	-	-	-	NPT
8	2.0 fs	100 ps	300 K	10	-	-	-	-	NPT
9	2.0 fs	100 ps	300 K	5	-	-	-	-	NPT
10	2.0 fs	250 ps	300 K	1	-	-	-	-	NPT
Production Run
11	2.0 fs	20 ns	300 K	-	-	-	-	-	NPT P=1.0132 bar T = 300 K