Solvation and equilibration were performed using BioSimSpace. The protein-ligand complex was placed in a periodic cube of side 84 Å (determined by the longest edge of the axis-aligned bounding box plus 15 Å padding on each side) and solvated with TIP3P water molecules. 150 mM NaCl was added. The system was energy-minimised using PMEMD (50000 steps). Equilibration in the N V T ensemble was performed using PMEMD (5 ps with all non-solvent atoms restrained and heating from 0 to 298 K, followed by 50 ps with only backbone atoms restrained, then 50 ps with no restraints), followed by equilibration in the N P T ensemble at 1 atm and 298 K using PMEMD.CUDA (400 ps with all non-solvent heavy atoms restrained, followed by 2 ns with no restraints).