Table I.

Summary of the Barley LTP-Palmitate Simulations Reported in This Work

Simulation name	Sequence	Starting structure	NOE restraints	Ligand temperature	Number water molecules	Simulation length (ns)
WT_LA_310	WT	1be2	No	310 K	8428	20
WT_LA_NOE_310	WT	1be2	Yes	310 K	8428	20
WT_LAH_310	WT	LAH	No	310 K	8254	20
WT_LB_NOE_400	WT	LB	Yes	400 K	8428	10
M12_LAH_310	P12V	LAH	No	310 K	8635	10
M12,70_LAH_310	P12V, P70V	LAH	No	310 K	8330	10

The simulation name used, the protein sequence (either wild type (WT) or the mutations made), the starting structure for the simulation, whether NOE restraints (protein-ligand and intraligand) were applied, the ligand temperature in the simulations, the number of SPC water molecules in the rectangular periodic simulation box and the length of simulation used in the analysis are indicated. 1be2 refers to simulations that were started from the NMR structure of the LTP-palmitate complex. LB refers to simulations started from the final structure of a 5 ns simulation where the 54B7 (vacuum) force-field parameters were used for the ligand and the 54A7 parameters were used for the protein and solvent. LAH refers to simulations started from final structures taken from 20 ns simulations with protonated palmitate as a ligand. Full details are given in the Methods section.