. 2018 Feb 8;59(4):670–683. doi: 10.1194/jlr.M082685

TABLE 1.

Simulated systems with their molecular compositions and simulation times

System	Details	DOPC/POPC	CHOL	Water (mol/beads)	Total Simulation Time (μs)
LCAT-water-open-AA	Lid open	0	0	12,000	0.4
LCAT-water-closed-AA	Lid closed	0	0	12,000	0.4
LCAT-mem-open-AA	Lid open	286	132	20,000	1
LCAT-mem-closed-AA	Lid closed	286	132	20,000	1
LCAT-mem-acyl-AA	SER181 acylated	286	132	20,000	1
LCAT-mem-open-CG	Lid open	226	105	10,000	20^a
LCAT-mem-closed-CG	Lid closed	226	105	10,000	20^a
LCAT-mem-acyl-CG	SER181 acylated	226	105	10,000	20^a
LCAT-mem-open-AA-DOPC-PMF	Lid open	286	132	20,000	1.6
LCAT-mem-open-AA-UC-PMF	Lid open	286	132	20,000	2.0
LCAT-mem-acyl-AA-UC-PMF	SER181 acylated	286	132	20,000	1.7
LCAT-mem-open-CG-LCAT-PMF	Lid open	226	105	10,000	96^a
LCAT-mem-closed-CG-LCAT-PMF	Lid closed	226	105	10,000	96^a
Pep_122-142-CG-PMF	Helix or coil	128	0	1,800	8^a
Pep_135-155-CG-PMF	Helix or coil	128	0	1,800	8^a
Pep_150-170-CG-PMF	Helix or coil	128	0	1,800	8^a
Pep_185-205-CG-PMF	Helix or coil	128	0	1,800	8^a
Pep_150-170-CG-PMF-Y166F	Helix or coil	128	0	1,800	8^a

The total simulation time of the CG systems was multiplied by four because the diffusion dynamics of MARTINI water beads is approximately four times faster compared with real water (43, 45).