The input files for T4 lysozyme L99A structure with p-xylene bound were prepared from the crystal structure (PDBID: 187L) retrieved the RCSB Protein Data Bank. Waters were removed and hydrogens were added to the system using pdb4amber from AmberTools15. 31 P-xylene was parameterized using antechamber from AmberTools15 31 with GAFF version 1.7 and AM1-BCC charges. Missing atoms of the lysozyme structure were added using tleap in AmberTools15, and parameterized using ff99SBildn. The system was explicitly solvated in tleap with a 10Årectangular box of TIP3P water, extending from the surface of the protein to the box edge, and chloride atoms were added to neutralize the charge of the system.