ornl.gov/summit) where compute nodes consist IBM Power9 processors and NVIDIA Tesla V100 accelerators. Force fields and modifiable simulation parameters were kept constant across MD engines and HPC platforms. All ligands (Table and Fig. ) were parameterised in AmberTools using AM1-BCC charge assignments. The Amber FF14SB force field was used to parameterise the protein, and TIP3P water molecules were used to solvate the system.