The T4 lysozyme L99A structure was taken from the 4W53 protein structure from the Protein Data Bank, with the toluene ligand removed. 3-iodotoluene was then docked using OpenEye's FRED (ver 3.2.0.2) and we retained the top scoring generated pose. Preparation of the system using tleap was done the same as in 2.3.1. The system's energy was then locally minimized with a tolerance of 10 kJ/mol. The system was subsequently equilibrated in OpenMM under constant pressure at 0.987 atm with and 300 K using a Monte Carlo barostat for 25 ns using a Langevin integrator with a 1 ps timestep and 1/ps collision rate.