Free energies and their compositions for two binding poses of E-2AMS to E-2AMS hydrolase (Unit:kcal mol−1).

ΔEELE = electrostatic energy, ΔEVDW = van der Waals energy, ΔEINT = internal energy,ΔEGAS = interaction energy in gas phase (ΔEELE + ΔEVDW + ΔEINT),ΔEGBSUR = nonpolar solvation energy, ΔEGBCAL = polar solvation energy, ΔEGBSOL = total solvation energy (ΔEGBSUR + ΔEGBCAL),ΔEGBELE = total electrostatic energy (ΔEELE + ΔEGBCAL), ΔEGBTOT = enthalpy of binding (ΔEGAS + ΔEGBSOL),ΔGTOT = binding free energy.