Table 1. Overview of Performed Simulations of AmelOBP14.

simulation name	#	ligand	length [ns]a	sim. engine	cavity waterb	ligand orientationc
EOL	1–4	EOL	4 × 200	gromos	+	crystal
	5–6	EOL	2 × 1000	gromacs	+	crystal
	7–8	EOL	2 × 850	gromacs	+	crystal
	9–12	EOL	4 × 200	gromacs	+	crystal
EOL-nw	1–4	EOL	4 × 200	gromos		crystal
EOL-re	1–2	EOL	2 × 200	gromos	+	RE
	3–4	EOL	2 × 1000	gromacs	+	RE
	5–6	EOL	2 × 700	gromacs	+	RE
apo	1–4		4 × 200	gromos	+	crystal
	5–6		2 × 1000	gromacs	+	crystal
	7–8		2 × 700	gromacs	+	crystal
RE	1–2	EOL	2 × 20 (× 16)	gromos	+	crystal
RE-nw	1–2	EOL	2 × 20 (× 16)	gromos		crystal
TI	1–2	EOL	2 × 20 (× 16)	gromos	+	crystal
TI-nw	1–2	EOL	2 × 20 (× 16)	gromos		crystal

^aThe numbers in brackets indicate the replicas, i.e., parallel simulations with varying ligand Hamiltonian.

^bThe + indicates that water molecules in addition to the one that is observable in the crystal structure were present in the cavity at the start of the simulations.

^cLigand orientation at the start of the simulation, which was either the one from the crystal structure (“crystal”) or the dominant structure found in the RE simulations.